Chemical Components in the PDB

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C31 : Summary

Code

C31

One-letter code

C

Molecule name

2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-O-(3-aminopropyl)cytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-(3-aminopropoxy)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H21 N4 O8 P

Formal charge

0

Molecular weight

380.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2OCCCN)COP(=O)(O)O
SMILES CACTVS 3.341 NCCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)OCCCN
Canonical SMILES CACTVS 3.341 NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCCN

IUPAC InChI

InChI=1S/C12H21N4O8P/c13-3-1-5-22-10-9(17)7(6-23-25(19,20)21)24-11(10)16-4-2-8(14)15-12(16)18/h2,4,7,9-11,17H,1,3,5-6,13H2,(H2,14,15,18)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1

IUPAC InChI key

XUVXRCKZTRKVOD-QCNRFFRDSA-N
C31

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

1999-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned