Azacitidine Diphosphate

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CAS Number

2226-73-5

Synonyms

((2R,3S,4R,5R) -5- (4-amino-2-oxo-1,3,5-triazin-1 (2H) -yl) -3,4-dihydroxytetrahydrofuran-2-yl) methyl trihydrogen diphosphate; 4-Amino-1-[5-O-[hydroxy (phosphonooxy) phosphinyl]-?-D-ribofuranosyl]-1,3,5-triazin-2 (1H) -one; 4-Amino-1-?-D-ribofuranosyl-s-triazin-2 (1H) -one 5'-Pyrophosphate; 5-Azacitidine 5'-Diphosphate

Molecular Formula

C8H14N4O11P2

Molecular Weight

404.17

API Name

Azacitidine

Chemical Information

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

5-Azacytidine 5'-diphosphate is a phospho sugar.

CAS Number	2226-73-5
PubChem CID	71776356
IUPAC Name	[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Molecular Formula	C8H14N4O11P2
Molecular Weight	404.16
XLogP	-4.9
Topological Polar Surface Area	234
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	692

SMILES

C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)N

InChI

InChI=1S/C8H14N4O11P2/c9-7-10-2-12(8(15)11-7)6-5(14)4(13)3(22-6)1-21-25(19,20)23-24(16,17)18/h2-6,13-14H,1H2,(H,19,20)(H2,9,11,15)(H2,16,17,18)/t3-,4-,5-,6-/m1/s1

InChIKey

RQKDGRDHJHINET-KVTDHHQDSA-N

Chemical Structure

2D Structure

CAS: 2226-73-5

CID: 71776356

Formula: C8H14N4O11P2

MW: 404.16

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	404.16
XLogP3	-4.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	404.01343127
Monoisotopic Mass	404.01343127
Topological Polar Surface Area	234 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	692
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Azacitidine Diphosphate

Chemical Information

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