DBI

PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER

Created:	2001-04-11
Last modified:	2020-06-05

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1 entries where DBI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	45
Aromatic Bond Count	10

2D diagram of DBI

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Chemical Component Summary
Name	PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER
Synonyms	DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Formula	C₁₄ H₁₉ N₂ O₇ P
Molecular Weight	358.284
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O)CO
SMILES	CACTVS	3.341	Cc1cc2ncn([CH]3O[CH](CO)[CH](O[P](O)(O)=O)[CH]3O)c2cc1C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.341	Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O)c2cc1C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
InChIKey	InChI	1.03	JIABVZWSYKDHDJ-SYQHCUMBSA-N

Related Resource References

Resource Name	Reference
PubChem	446261

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