Chemical Components in the PDB

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IY0 : Summary

Code

IY0

One-letter code

X

Molecule name

[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate

Formula

C9 H10 N3 O8 P

Formal charge

0

Molecular weight

319.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O
SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C9H10N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)

IUPAC InChI key

KCVPKYRTVHKUFJ-UHFFFAOYSA-N
IY0

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-02

Last modified at

2023-07-28

Status

Released

Obsoleted

Not Assigned