4MJ

1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol

Created: 2015-04-16
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count4
Bond Count86
Aromatic Bond Count12
2D diagram of 4MJ
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Chemical Component Summary

Name1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol
Synonymsphenylpyruvate derived adduct to prenylated FMN cofactor
Systematic Name (OpenEye OEToolkits)n/a
FormulaC30 H37 N4 O10 P
Molecular Weight644.609
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)(CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)(O)=O)O)O)O
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3
SMILESOpenEye OEToolkits1.9.2Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C
Canonical SMILESCACTVS3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C
InChIInChI1.03 InChI=1S/C30H37N4O10P/c1-15-10-18-24-23(16(15)2)30(3,4)12-19(20(35)11-17-8-6-5-7-9-17)34(24)25-27(31-29(40)32-28(25)39)33(18)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,19,21-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,31,32,39,40)/t19-,21-,22+,26-/m0/s1
InChIKeyInChI1.03 ONNNUKUOTDQQGL-YPAYRVMASA-N

Related Resource References

Resource NameReference
PubChem 131953536