ISDA: 7UF4

Structural Complex

Chemical ID: N46

IUPAC Name: (2R)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C5 H9 O7 P

Molecular weight: 212.095

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate
OpenEye OEToolkits	2.0.7	[(2~{R})-2-oxidanyl-3,4-bis(oxidanylidene)pentyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC(O)C(=O)C(C)=O
InChI	InChI	1.03	InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m1/s1
InChIKey	InChI	1.03	DTZHMTDUIGHESZ-SCSAIBSYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)C(=O)[C@H](O)CO[P](O)(O)=O
SMILES	CACTVS	3.385	CC(=O)C(=O)[CH](O)CO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)C(=O)[C@@H](COP(=O)(O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)C(=O)C(COP(=O)(O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	102068918
ZINC	ZINC000100200037