TS0

4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE

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Chemical Component Summary
Name	4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
Identifiers	4-[2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butyl dihydrogen phosphate
Formula	C₁₄ H₂₃ N₄ O₁₁ P
Molecular Weight	454.326
Type	NON-POLYMER
Isomeric SMILES	C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@H]([C@@H](CO)O)O)O
InChI	InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1
InChIKey	VBXZSBKAJFXURR-QXFUBDJGSA-N

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	54
Aromatic Bond Count	10

Drug Info: DrugBank

DrugBank ID	DB02711
Name	4-{2,6,8-Trioxo-9-[(2S,3R,4R)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate
Groups	experimental
Synonyms	4-{2,6,8-Trioxo-9-[(2S,3R,4R)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
6,7-dimethyl-8-ribityllumazine synthase	MKGGAGVPDLPSLDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDD...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682