2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one

C16H21N5O6 — CID 136646991

IUPAC2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one
SMILES[H]/N=c1\cc2n(CC(O)C(O)C(O)CO)c3c(nc-2cc1C)C(=O)NC(O)N3
InChIInChI=1S/C16H21N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,16-17,19,22-25,27H,4-5H2,1H3,(H,20,26)/b17-7+
InChIKeyXDDOSCGXPUHZKA-REZTVBANSA-N
MW379.37 g/mol
LogP-2.72
Rot. Bonds5

About 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one

2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one (PubChem CID 136646991) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one.

Molecular Properties

Compound Name2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one
PubChem CID136646991
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one
SMILES[H]/N=c1\cc2n(CC(O)C(O)C(O)CO)c3c(nc-2cc1C)C(=O)NC(O)N3
InChIInChI=1S/C16H21N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,16-17,19,22-25,27H,4-5H2,1H3,(H,20,26)/b17-7+
InChIKeyXDDOSCGXPUHZKA-REZTVBANSA-N
XLogP-2.72
TPSA183.95 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 5-2.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one?
The IUPAC name of 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one (CID 136646991) is 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one.
What is the SMILES notation for 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one?
The canonical SMILES for 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one is [H]/N=c1\cc2n(CC(O)C(O)C(O)CO)c3c(nc-2cc1C)C(=O)NC(O)N3.
What is the InChIKey of 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one?
The InChIKey is XDDOSCGXPUHZKA-REZTVBANSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,16-17,19,22-25,27H,4-5H2,1H3,(H,20,26)/b17-7+.
What are the key properties of 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one?
2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one has a molecular weight of 379.37 g/mol, XLogP of -2.72, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-8-imino-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)-2,3-dihydro-1H-benzo[g]pteridin-4-one is sourced from PubChem (CID 136646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).