PDB Chemical Component 5CM

Ideal Model

Chemical Description

Name 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
Formula C10 H16 N3 O7 P
Formal charge 0
Molecular weight 321.224 g/mol
Component type DNA LINKING
Nonstandard Parent Id DC

Chemical features

Atom count 37
Chiral atom count 3
Chiral atoms C1' C3' C4'
Observed leaving atoms OP3 HO3'
Bond count 38
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 2'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)
Systematic name (OpenEye OEToolkits) [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N
SMILES (CACTVS) CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
Stereo SMILES (OpenEye) CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
InChI descriptor InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h16-17H,11H2
InChIKey descriptor RGDVNLHBCKWZDA-VVAHTBKFDJ

Status Information

Last modified 2009-01-07
Created 1999-07-08
Release status REL
Model PDB code 1BSU
Processing site RCSB