Deoxy Chlorocytarabine

CAT: 0024-sc-500585Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-500585Size:25 mg

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CAS Number

32659-31-7

Chemical Information

4-Amino-1-(5-chloro-5-deoxy-beta-D-arabinofuranosyl)-2(1H)-pyrimidinone

structure given in first source

CAS Number	32659-31-7
PubChem CID	100552
IUPAC Name	4-amino-1-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
Molecular Formula	C9H12ClN3O4
Molecular Weight	261.66
XLogP	-1.1
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	386

SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CCl)O)O

InChI

InChI=1S/C9H12ClN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7+,8-/m1/s1

InChIKey

BPGIZMWGUQVFSE-CCXZUQQUSA-N

Chemical Structure

2D Structure

CAS: 32659-31-7

CID: 100552

Formula: C9H12ClN3O4

MW: 261.66

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	261.66
XLogP3	-1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	261.0516336
Monoisotopic Mass	261.0516336
Topological Polar Surface Area	108 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	386
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