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5-Hydroxymethyldeoxycytidylic acid

CAT: 0013-GTR19279585-01Size: 50 mgDry Ice: NoHazardous: No
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Description
5-Hydroxymethyldeoxycytidylic acid is a nucleoside metabolite.
CAS Number
13009-95-5
Smiles
O=C1N (C=C (CO) C (N) =N1) [C@@H]2O[C@H] (COP (=O) (O) O) [C@@H] (O) C2
Molecular Formula
C10H16N3O8P
Molecular Weight
337.23
Notes
For research use only.

Chemical Information

2'-Deoxy-5-(hydroxymethyl)-5'-cytidylic acid

5-hydroxymethyldeoxycytidylic acid is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxycytidine phosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-).

CAS Number13009-95-5
PubChem CID440189
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Molecular FormulaC10H16N3O8P
Molecular Weight337.22
XLogP-3.6
Topological Polar Surface Area175
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity558
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O
InChI
InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
InChIKey
BTIWPBKNTZFNRI-XLPZGREQSA-N
Chemical Structure
2D Structure
2D structure of 2'-Deoxy-5-(hydroxymethyl)-5'-cytidylic acid
CAS: 13009-95-5
CID: 440189
Formula: C10H16N3O8P
MW: 337.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.22
XLogP3-3.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass337.06750147
Monoisotopic Mass337.06750147
Topological Polar Surface Area175 Ų
Heavy Atom Count22
Formal Charge0
Complexity558
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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