RS3

1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol

Created:	2008-11-18
Last modified:	2020-06-05

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5 entries where RS3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	3
Bond Count	54
Aromatic Bond Count	6

2D diagram of RS3

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Chemical Component Summary
Name	1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol
Synonyms	Roseoflavin
Systematic Name (OpenEye OEToolkits)	8-dimethylamino-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Formula	C₁₈ H₂₃ N₅ O₆
Molecular Weight	405.405
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)CC(O)C(O)C(O)CO
SMILES	CACTVS	3.341	CN(C)c1cc2N(C[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Canonical SMILES	CACTVS	3.341	CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI	InChI	1.03	InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1
InChIKey	InChI	1.03	IGQLDUYTWDABFK-GUTXKFCHSA-N

Related Resource References

Resource Name	Reference
PubChem	49867612
ChEBI	CHEBI:72346

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