3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-y...

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(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid: ChemBase ID: 2037; Molecular Formular: C13H21N4O11P; Molecular Mass: 440.299801; Monoisotopic Mass: 440.09444414
SMILES and InChIs

SMILES:
OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)n(CCCOP(=O)(O)O)c2c1[nH]c(=O)[nH]c2=O
Canonical SMILES:
OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O
InChI:
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1
InChIKey:
KPHFGOGGKPGLTM-LKEWCRSYSA-N
Cite this record CBID:2037 http://www.chembase.cn/molecule-2037.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

IUPAC Traditional name

3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid

Synonyms

3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

PubChem SID

46505114

160965492

46508558

46505512

46505372

PubChem CID

657024

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JChem ALOGPS 2.1