ISDA: 9IGQ

Structural Complex

Chemical ID: A1I4D

IUPAC Name: bis[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] hydrogen phosphate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: H9 O22 P7

Molecular weight: 577.875

Hydrogen Bond Acceptor: 22

Hydrogen Bond Donor: 9

Rotatable Bonds: 21

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	bis[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/H9O22P7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,1,2,3)(H2,4,5,6)
InChIKey	InChI	1.06	SDADAGAKKDHRAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
SMILES	CACTVS	3.385	O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	10283750
SureChEMBL	SCHEMBL554667