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Also known as: Dtxsid60909621, 105597-46-4, A816762, 1-(2-deoxypentofuranosyl)-4-imino-1,4-dihydro-1,3,5-triazin-2-ol, 4-azanyl-1-[(4s)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1,3,5-triazin-2-one

Molecular Formula

C₈H₁₂N₄O₄

Molecular Weight

228.21 g/mol

InChI Key

XAUDJQYHKZQPEU-KXGSVCODSA-N

1 2D Structure

Dacogen

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one

2.1.2 InChI

InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5?,6?/m0/s1

2.1.3 InChI Key

XAUDJQYHKZQPEU-KXGSVCODSA-N

2.1.4 Canonical SMILES

C1C(C(OC1N2C=NC(=NC2=O)N)CO)O

2.1.5 Isomeric SMILES

C1[C@@H](C(OC1N2C=NC(=NC2=O)N)CO)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid60909621

2. 105597-46-4

3. A816762

4. 1-(2-deoxypentofuranosyl)-4-imino-1,4-dihydro-1,3,5-triazin-2-ol

5. 4-azanyl-1-[(4s)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1,3,5-triazin-2-one

2.3 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₄O₄
Molecular Weight	228.21 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	228.08585488 g/mol
Monoisotopic Mass	228.08585488 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	356
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	Dacogen
PubMed Health	Decitabine (Injection)
Drug Classes	Antineoplastic Agent
Drug Label	Dacogen (decitabine) for Injection contains decitabine (5-aza-2-deoxycitidine), an analogue of the natural nucleoside 2-deoxycytidine. Decitabine is a fine, white to almost white powder with the molecular formula of C8H12N4O4 and a mo...
Active Ingredient	Decitabine
Dosage Form	Injectable
Route	Intravenous
Strength	50mg/vial
Market Status	Prescription
Company	Eisai

2 of 2
Drug Name	Dacogen
PubMed Health	Decitabine (Injection)
Drug Classes	Antineoplastic Agent
Drug Label	Dacogen (decitabine) for Injection contains decitabine (5-aza-2-deoxycitidine), an analogue of the natural nucleoside 2-deoxycytidine. Decitabine is a fine, white to almost white powder with the molecular formula of C8H12N4O4 and a mo...
Active Ingredient	Decitabine
Dosage Form	Injectable
Route	Intravenous
Strength	50mg/vial
Market Status	Prescription
Company	Eisai