7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione

C17H22N4O6 — CID 23585954

IUPAC7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione
SMILESCC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=C1
InChIInChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h4,11-12,14,22-25H,3,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1
InChIKeyFGHVHBOGUDRQDG-SCRDCRAPSA-N
MW378.39 g/mol
LogP-1.35
Rot. Bonds5

About 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione (PubChem CID 23585954) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione
PubChem CID23585954
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione
SMILESCC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=C1
InChIInChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h4,11-12,14,22-25H,3,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1
InChIKeyFGHVHBOGUDRQDG-SCRDCRAPSA-N
XLogP-1.35
TPSA162.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione (CID 23585954) is 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione is CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=C1.
What is the InChIKey of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione?
The InChIKey is FGHVHBOGUDRQDG-SCRDCRAPSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h4,11-12,14,22-25H,3,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1.
What are the key properties of 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione has a molecular weight of 378.39 g/mol, XLogP of -1.35, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,6-dihydrobenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 23585954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).