DIH

7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

Created:	2002-11-05
Last modified:	2018-12-05

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11 entries where DIH is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	36
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	5

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Chemical Component Summary
Name	7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	7-[[(3~{R},4~{R})-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Formula	C₁₂ H₁₇ N₄ O₃
Molecular Weight	265.288
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
SMILES	OpenEye OEToolkits	2.0.6	c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@H]1C[NH+](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[C@@H]([C@H](C3)O)CO
InChI	InChI	1.03	InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
InChIKey	InChI	1.03	AFNHHLILYQEHKK-BDAKNGLRSA-O

Drug Info: DrugBank

DrugBank ID	DB03551
Name	(3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium
Groups	experimental
Synonyms	(3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Purine nucleoside phosphorylase	MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDY...	unknown
Purine nucleoside phosphorylase	MADPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTT...	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