α-Azacitidine

CAT: 0926-HGA77177-03Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-HGA77177-03Size:5 mg

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CAS Number

157771-77-2

Smiles

C1=NC (=NC (=O) N1C2C (C (C (O2) CO) O) O) N

Molecular Formula

C8H12N4O5

Molecular Weight

244.2 g/mol

Controlled

Chemical Information

4-Amino-1-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one

CAS Number	157771-77-2
PubChem CID	91746185
IUPAC Name	4-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
Molecular Formula	C8H12N4O5
Molecular Weight	244.20
XLogP	-2.2
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	384

SMILES

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

InChI

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-KAZBKCHUSA-N

Chemical Structure

2D Structure

CAS: 157771-77-2

CID: 91746185

Formula: C8H12N4O5

MW: 244.20

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	244.20
XLogP3	-2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	244.08076950
Monoisotopic Mass	244.08076950
Topological Polar Surface Area	141 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	384
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

Catalog	Name
NA02728-01	6-Azacytidine
NA02947-01	5-Azacytidine
NA09600-01	5-Azacytidine 5'-monophosphate
NT57363-01	2',3',5'-Triacetyl -azacytidine
ND10291-01	5,6-Dihydro-5-azacytidine acetate
NT07351	2',3',5'-Tri-O- (p-chlorobenzoyl) -5-azacytidine