[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate

C16H19N4O10P — CID 165353371

IUPAC[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(CC(O)C(O)C(O)COP(=O)(O)O)c-2cc1=O
InChIInChI=1S/C16H19N4O10P/c1-6-2-7-8(3-9(6)21)20(14-12(17-7)15(25)19-16(26)18-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,22-24H,4-5H2,1H3,(H2,27,28,29)(H2,18,19,25,26)
InChIKeyFRQUOUOVATXBAB-UHFFFAOYSA-N
MW458.32 g/mol
LogP-2.62
Rot. Bonds7

About [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate

[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate (PubChem CID 165353371) has the molecular formula C16H19N4O10P and a molecular weight of 458.32 g/mol. Its IUPAC name is [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate
PubChem CID165353371
Molecular FormulaC16H19N4O10P
Molecular Weight458.32 g/mol
Exact Mass458.08
IUPAC Name[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(CC(O)C(O)C(O)COP(=O)(O)O)c-2cc1=O
InChIInChI=1S/C16H19N4O10P/c1-6-2-7-8(3-9(6)21)20(14-12(17-7)15(25)19-16(26)18-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,22-24H,4-5H2,1H3,(H2,27,28,29)(H2,18,19,25,26)
InChIKeyFRQUOUOVATXBAB-UHFFFAOYSA-N
XLogP-2.62
TPSA228.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 5-2.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
CID 102446020
3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate
CID 11730103
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 101233280
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 8965
sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl hydrogenphosphate dihydrate
CID 131856174
6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
CID 3083753
[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate
CID 91971622
[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 87168511
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxo-6-sulfanylidene-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 3035860
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 138393344
7,8-dimethyl-2,4-dioxo-10-(2,3,4-trihydroxy-5-phosphonooxypentyl)benzo[g]pteridin-5-ium-5-sulfonate
CID 4631218
sodium;7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-4-olate;dihydrate
CID 131675246

Frequently Asked Questions

What is the IUPAC name of [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate?
The IUPAC name of [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate (CID 165353371) is [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate.
What is the SMILES notation for [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate?
The canonical SMILES for [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(CC(O)C(O)C(O)COP(=O)(O)O)c-2cc1=O.
What is the InChIKey of [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate?
The InChIKey is FRQUOUOVATXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O10P/c1-6-2-7-8(3-9(6)21)20(14-12(17-7)15(25)19-16(26)18-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,22-24H,4-5H2,1H3,(H2,27,28,29)(H2,18,19,25,26).
What are the key properties of [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate?
[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate has a molecular weight of 458.32 g/mol, XLogP of -2.62, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate is sourced from PubChem (CID 165353371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).