Chemical Components in the PDB

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A6C : Summary

Code

A6C

One-letter code

C

Molecule name

2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol

Synonyms

((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol
OpenEye OEToolkits 1.7.0 [(2R,3S,4S,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxan-2-yl]methyl dihydrogen phosphate

Formula

C10 H16 N3 O8 P

Formal charge

0

Molecular weight

337.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OCC(N1C(=O)N=C(N)C=C1)C(O)C2O
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.0 C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=CC(=NC2=O)N
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1[C@H]([C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=NC2=O)N

IUPAC InChI

InChI=1S/C10H16N3O8P/c11-7-1-2-13(10(16)12-7)5-3-20-6(9(15)8(5)14)4-21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H2,11,12,16)(H2,17,18,19)/t5-,6-,8+,9-/m1/s1

IUPAC InChI key

VRGYQABDDBPVLA-MTSNSDSCSA-N
A6C

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

2010-08-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned