7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione

C17H22N4O6 — CID 91291304

IUPAC7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione
SMILESCC1=CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(O)C(O)C(O)CO)C2C=C1C
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/h3-4,10-12,14,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)
InChIKeyPAUKNNAHUADDJT-UHFFFAOYSA-N
MW378.39 g/mol
LogP-1.69
Rot. Bonds5

About 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione

7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione (PubChem CID 91291304) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione
PubChem CID91291304
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione
SMILESCC1=CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(O)C(O)C(O)CO)C2C=C1C
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/h3-4,10-12,14,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)
InChIKeyPAUKNNAHUADDJT-UHFFFAOYSA-N
XLogP-1.69
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 ≤ 5-1.69
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-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione (CID 91291304) is 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione is CC1=CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(O)C(O)C(O)CO)C2C=C1C.
What is the InChIKey of 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione?
The InChIKey is PAUKNNAHUADDJT-UHFFFAOYSA-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/h3-4,10-12,14,22-25H,5-6H2,1-2H3,(H2,19,20,26,27).
What are the key properties of 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione has a molecular weight of 378.39 g/mol, XLogP of -1.69, 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-(2,3,4,5-tetrahydroxypentyl)-1,9a-dihydrobenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 91291304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).