4LS

1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol

Created: 2015-04-14
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count3
Bond Count69
Aromatic Bond Count6
2D diagram of 4LS
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Chemical Component Summary

Name1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol
Synonymsdimethylallyl FMN
Systematic Name (OpenEye OEToolkits)[(2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbut-2-enyl)-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FormulaC22 H31 N4 O9 P
Molecular Weight526.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=12N(c3c(N(CC(C(C(COP(=O)(O)O)O)O)O)C=1NC(=O)NC2=O)cc(C)c(C)c3)C\C=C(/C)C
SMILESCACTVS3.385CC(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3
SMILESOpenEye OEToolkits1.9.2Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.385 CC(C)=CCN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C22H31N4O9P/c1-11(2)5-6-25-14-7-12(3)13(4)8-15(14)26(20-18(25)21(30)24-22(31)23-20)9-16(27)19(29)17(28)10-35-36(32,33)34/h5,7-8,16-17,19,27-29H,6,9-10H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t16-,17+,19-/m0/s1
InChIKeyInChI1.03 BJBVBUWJZZTUOU-SCTDSRPQSA-N

Related Resource References

Resource NameReference
PubChem 137348260