Chemical Components in the PDB

pdbe.org/chem
spacer

XMP : Summary

Code

XMP

One-letter code

X

Molecule name

XANTHOSINE-5'-MONOPHOSPHATE

Synonyms

5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-xanthylic acid
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N4 O9 P

Formal charge

1

Molecular weight

365.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
SMILES OpenEye OEToolkits 1.5.0 c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

DCTLYFZHFGENCW-UUOKFMHZSA-O
XMP

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned