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AZA : Summary

Code

AZA

One-letter code

X

Molecule name

8-AZAXANTHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
OpenEye OEToolkits 1.5.0 3,4-dihydro-[1,2,3]triazolo[4,5-e]pyrimidine-5,7-dione

Formula

C4 H3 N5 O2

Formal charge

0

Molecular weight

153.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Nc1nnnc1C(=O)N2
SMILES CACTVS 3.341 O=C1NC(=O)c2nn[nH]c2N1
SMILES OpenEye OEToolkits 1.5.0 c12c([nH]nn1)NC(=O)NC2=O
Canonical SMILES CACTVS 3.341 O=C1NC(=O)c2nn[nH]c2N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c12c([nH]nn1)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

IUPAC InChI key

KVGVQTOQSNJTJI-UHFFFAOYSA-N
AZA

wwPDB Information

Atom count

14 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned