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A2P : Summary

Code

A2P

One-letter code

X

Molecule name

ADENOSINE-2'-5'-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 adenosine 2',5'-bis(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Formula

C10 H15 N5 O10 P2

Formal charge

0

Molecular weight

427.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N

IUPAC InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

AEOBEOJCBAYXBA-KQYNXXCUSA-N
A2P

wwPDB Information

Atom count

42 (27 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