9-(5-O-PHOSPHONOPENTOFURANOSYL)-9H-PURINE-2,6-DIOL

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40948098

Structure

InChI Key DCTLYFZHFGENCW-UUOKFMHZSA-N
Smiles O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
InChI
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N4O9P
Molecular Weight 364.04
AlogP -2.03
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 200.51
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 25249-23-4
NORMAN SUSDAT
PubChem 73323
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