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5-Azacytidine
320-67-2 | DTXSID9020116

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9020116'.

Wikipedia

Intrinsic Properties

Molecular Formula: C₈H₁₂N₄O₅

Find All Chemicals

Average Mass: 244.207 g/mol

Monoisotopic Mass: 244.080770 g/mol

Structural Identifiers

IUPAC Name: 4-Amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one

SMILES: NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI String: InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N

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Structural Skeleton Full Structure

Presence in Lists

Record Information

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID9020116 (accessed April 22, 2018), 5-Azacytidine

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Quality Control Notes

No Quality Control Notes.

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
LogP: Octanol-Water	-2.17 (1)	-2.50 (5)	-	-2.26	-2.17	-3.83 to -1.99	-
Water Solubility	-	1.39 (4)	-	3.11e-01	-	3.55e-02 to 4.90	mol/L
Density	-	2.14 (2)	-	2.14	-	2.09 to 2.20	g/cm^3
Flash Point	-	279 (2)	-	279	-	277 to 281	°C
Melting Point	229 (2)	216 (4)	229	220	229	192 to 230	°C
Boiling Point	-	400 (4)	-	383	-	300 to 534	°C
Surface Tension	-	107 (1)	-	-	-	-	dyn/cm
Vapor Pressure	-	5.34e-08 (4)	-	1.12e-10	-	1.18e-13 to 2.13e-07	mmHg
LogKoa: Octanol-Air	-	8.63 (1)	-	-	-	-	-
Henry's Law	-	1.23e-10 (1)	-	-	-	-	atm-m3/mole
Index of Refraction	-	1.82 (1)	-	-	-	-	-
Molar Refractivity	-	51.1 (1)	-	-	-	-	cm^3
Molar Volume	-	117 (1)	-	-	-	-	cm^3
Polarizability	-	20.3 (1)	-	-	-	-	Å^3

LogP: Octanol-Water
	Average	Median	Range
Experimental	-2.17 (1)	-	-2.17
Predicted	-2.50 (5)	-2.26	-3.83 to -1.99

Experimental
Source	Result
PhysPropNCCT	-2.17
Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	-3.83	Not Available	Not Available
NICEATM	-2.26	Not Available	Available
ACD/Labs Consensus	-2.30	Not Available	Not Available
ACD/Labs	-1.99	Not Available	Not Available
OPERA	-2.11	OPERA Model Report	Available

Water Solubility
	Average	Median	Range
Experimental	-	-	-
Predicted	1.39 (4)	3.11e-01	3.55e-02 to 4.90

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	3.64e-01 mol/L	Not Available	Not Available
NICEATM	4.90 mol/L	Not Available	Available
TEST	3.55e-02 mol/L	TEST Report	Not Available
OPERA	2.58e-01 mol/L	OPERA Model Report	Available

Density
	Average	Median	Range
Experimental	-	-	-
Predicted	2.14 (2)	2.14	2.09 to 2.20

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	2.09 g/cm^3	Not Available	Not Available
TEST	2.20 g/cm^3	TEST Report	Not Available

Flash Point
	Average	Median	Range
Experimental	-	-	-
Predicted	279 (2)	279	277 to 281

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	277 °C	Not Available	Not Available
TEST	281 °C	TEST Report	Not Available

Melting Point
	Average	Median	Range
Experimental	229 (2)	229	229
Predicted	216 (4)	220	192 to 230

Experimental
Source	Result
Jean-Claude Bradley Open Melting Point Dataset	229 °C
PhysPropNCCT	229 °C
Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	192 °C	Not Available	Not Available
NICEATM	211 °C	Not Available	Available
TEST	230 °C	TEST Report	Not Available
OPERA	229 °C	OPERA Model Report	Available

Boiling Point
	Average	Median	Range
Experimental	-	-	-
Predicted	400 (4)	383	300 to 534

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	457 °C	Not Available	Not Available
NICEATM	300 °C	Not Available	Available
ACD/Labs	534 °C	Not Available	Not Available
OPERA	308 °C	OPERA Model Report	Available

Surface Tension
	Average	Median	Range
Experimental	-	-	-
Predicted	107 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	107 dyn/cm	Not Available	Not Available

Vapor Pressure
	Average	Median	Range
Experimental	-	-	-
Predicted	5.34e-08 (4)	1.12e-10	1.18e-13 to 2.13e-07

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	2.64e-11 mmHg	Not Available	Available
ACD/Labs	1.18e-13 mmHg	Not Available	Not Available
TEST	2.13e-07 mmHg	TEST Report	Not Available
OPERA	1.98e-10 mmHg	OPERA Model Report	Available

LogKoa: Octanol-Air
	Average	Median	Range
Experimental	-	-	-
Predicted	8.63 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	8.63	OPERA Model Report	Available

Henry's Law
	Average	Median	Range
Experimental	-	-	-
Predicted	1.23e-10 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.23e-10 atm-m3/mole	OPERA Model Report	Available

Index of Refraction
	Average	Median	Range
Experimental	-	-	-
Predicted	1.82 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	1.82	Not Available	Not Available

Molar Refractivity
	Average	Median	Range
Experimental	-	-	-
Predicted	51.1 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	51.1 cm^3	Not Available	Not Available

Molar Volume
	Average	Median	Range
Experimental	-	-	-
Predicted	117 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	117 cm^3	Not Available	Not Available

Polarizability
	Average	Median	Range
Experimental	-	-	-
Predicted	20.3 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
ACD/Labs	20.3 Å^3	Not Available	Not Available

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
Soil Adsorp. Coeff.	-	60.4 (1)	-	-	-	-	L/kg
Atmos. Hydroxylation Rate	-	1.41e-11 (1)	-	-	-	-	cm3/molecule*sec
Biodeg. Half-Life	-	3.34 (1)	-	-	-	-	days
Fish Biotrans. Half-Life (Km)	-	2.43e-01 (1)	-	-	-	-	days
Bioconcentration Factor	-	6.28e-01 (3)	-	1.13e-01	-	9.67e-03 to 1.76	-

Soil Adsorp. Coeff.
	Average	Median	Range
Experimental	-	-	-
Predicted	60.4 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	60.4 L/kg	OPERA Model Report	Available

Atmos. Hydroxylation Rate
	Average	Median	Range
Experimental	-	-	-
Predicted	1.41e-11 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.41e-11 cm3/molecule*sec	OPERA Model Report	Available

Biodeg. Half-Life
	Average	Median	Range
Experimental	-	-	-
Predicted	3.34 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	3.34 days	OPERA Model Report	Available

Fish Biotrans. Half-Life (Km)
	Average	Median	Range
Experimental	-	-	-
Predicted	2.43e-01 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	2.43e-01 days	OPERA Model Report	Available

Bioconcentration Factor
	Average	Median	Range
Experimental	-	-	-
Predicted	6.28e-01 (3)	1.13e-01	9.67e-03 to 1.76

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	9.67e-03	Not Available	Available
TEST	1.13e-01	TEST Report	Not Available
OPERA	1.76	OPERA Model Report	Available

Found 28 synonyms

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Valid Synonyms
Good Synonyms
Other Synonyms

5-Azacytidine

4-Amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one

1,3,5-Triazin-2(1H)-one, 4-amino-1-beta-D-ribofuranosyl-

320-67-2 Active CAS-RN

5AzaC

1,3,5-Triazin-2(1H)-one, 4-amino-1-β-D-ribofuranosyl-

2-(β-D-ribofurannosyl)-4-amino-1,3,5-triazine-2-one

2-(β-D-ribofuranosil)-4-amino-1,3,5-triazin-2-ona

2-(β-D-Ribofuranosyl)-4-amino-1,3,5-triazin-2-on

2-(β-D-ribofuranosyl)-4-amino-1,3,5-triazin-2-one

Antibiotic U 18496

Azacitidine

Azacytidine

Ladakamycin

Ledakamycin

Mylosar

NSC 102816

NSC 103-627

s-Triazin-2(1H)-one, 4-amino-1-β-D-ribofuranosyl-

4-Amino-1-beta-D-ribofuranosyl-1,3,5-traizin-2(1H)-one

4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one

BRN 0620461

EINECS 206-280-2

NCI-C01569

NSC-102816

Azacitidina

Azacitidinum

UNII-M801H13NRU FDA Registry Number

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

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TSV Excel

3664th highest exposure

Exposure Predictions (mg/kg-bw/day)

	Median	95th Percentile
Ages 6-11	2.42e-07	2.02e-05
Ages 12-19	1.98e-07	1.30e-05
Ages 20-65	1.83e-07	1.31e-05
Ages 65+	1.49e-07	1.39e-05
BMI > 30	1.49e-07	9.20e-06
BMI < 30	1.32e-07	1.42e-05
Repro. Age Females	1.81e-07	1.11e-05
Females	1.52e-07	1.29e-05
Males	1.24e-07	8.34e-06
Total	1.91e-07	1.33e-05

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Mass	Relative Abundance

5-Azacytidine
320-67-2 | DTXSID9020116

Wikipedia

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 28 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions (mg/kg-bw/day)

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Chemistry Dashboard ❘ DNTSCREEN

5-Azacytidine 320-67-2 | DTXSID9020116

Wikipedia

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 28 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions (mg/kg-bw/day)

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

5-Azacytidine
320-67-2 | DTXSID9020116