[2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate

C16H21N4O7P — CID 59049164

IUPAC[2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate
SMILESCc1cc2c(cc1C)N(CC(CO)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
InChIInChI=1S/C16H21N4O7P/c1-8-3-11-12(4-9(8)2)20(5-10(6-21)7-27-28(24,25)26)14-13(17-11)15(22)19-16(23)18-14/h3-4,10,17,21H,5-7H2,1-2H3,(H2,24,25,26)(H2,18,19,22,23)
InChIKeyKPJVWWREAWGBKJ-UHFFFAOYSA-N
MW412.34 g/mol
LogP0.59
Rot. Bonds6

About [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate

[2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate (PubChem CID 59049164) has the molecular formula C16H21N4O7P and a molecular weight of 412.34 g/mol. Its IUPAC name is [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate
PubChem CID59049164
Molecular FormulaC16H21N4O7P
Molecular Weight412.34 g/mol
Exact Mass412.11
IUPAC Name[2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate
SMILESCc1cc2c(cc1C)N(CC(CO)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
InChIInChI=1S/C16H21N4O7P/c1-8-3-11-12(4-9(8)2)20(5-10(6-21)7-27-28(24,25)26)14-13(17-11)15(22)19-16(23)18-14/h3-4,10,17,21H,5-7H2,1-2H3,(H2,24,25,26)(H2,18,19,22,23)
InChIKeyKPJVWWREAWGBKJ-UHFFFAOYSA-N
XLogP0.59
TPSA167.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate?
The IUPAC name of [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate (CID 59049164) is [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate?
The canonical SMILES for [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate is Cc1cc2c(cc1C)N(CC(CO)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2.
What is the InChIKey of [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate?
The InChIKey is KPJVWWREAWGBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O7P/c1-8-3-11-12(4-9(8)2)20(5-10(6-21)7-27-28(24,25)26)14-13(17-11)15(22)19-16(23)18-14/h3-4,10,17,21H,5-7H2,1-2H3,(H2,24,25,26)(H2,18,19,22,23).
What are the key properties of [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate?
[2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate has a molecular weight of 412.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)methyl]-3-hydroxypropyl] dihydrogen phosphate is sourced from PubChem (CID 59049164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).