DOI

9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE

Created:	2006-03-16
Last modified:	2021-03-01

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	10

2D diagram of DOI

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Chemical Component Summary
Name	9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE
Synonyms	2'-DEOXY-IMP
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-3-hydroxy-5-(6-phosphonooxypurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₀ H₁₄ N₄ O₁₀ P₂
Molecular Weight	412.186
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)Oc3ncnc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O
SMILES	CACTVS	3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(c(n1)OP(=O)(O)O)ncn2C3CC(C(O3)COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C10H14N4O10P2/c15-5-1-7(23-6(5)2-22-25(16,17)18)14-4-13-8-9(14)11-3-12-10(8)24-26(19,20)21/h3-7,15H,1-2H2,(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
InChIKey	InChI	1.03	GEECATYOCBMMIR-RRKCRQDMSA-N

Related Resource References

Resource Name	Reference
PubChem	9549204

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.