INI

5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count3
Bond Count35
Aromatic Bond Count6
2D diagram of INI
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Chemical Component Summary

Name5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
Systematic Name (OpenEye OEToolkits)5-nitro-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
FormulaC9 H14 N4 O8
Molecular Weight306.229
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)[N+]([O-])=O
SMILESCACTVS3.341OC[CH](O)[CH](O)[CH](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
Canonical SMILESCACTVS3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
InChIKeyInChI1.03 KSKGHNZSCSCHEQ-RPDRRWSUSA-N

Drug Info: DrugBank

DrugBank IDDB04162 
Name5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione
Groups experimental
Synonyms5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione

Drug Targets

NameTarget SequencePharmacological ActionActions
6,7-dimethyl-8-ribityllumazine synthase 2MNQSCPNKTSFKIAFIQARWHADIVDEARKSFVAELAAKTGGSVEVEIFD...unknown
6,7-dimethyl-8-ribityllumazine synthaseMNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDV...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

Related Resource References

Resource NameReference
PubChem 5288638, 446835