10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione

C23H34N5O5P — CID 86663530

IUPAC10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione
SMILESCCOP(=O)(CCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(N(C)C)cc21)OCC
InChIInChI=1S/C23H34N5O5P/c1-6-32-34(31,33-7-2)13-11-9-8-10-12-28-19-15-18(27(4)5)16(3)14-17(19)24-20-21(28)25-23(30)26-22(20)29/h14-15H,6-13H2,1-5H3,(H,26,29,30)
InChIKeyBSJUOPZHYJBXSD-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.79
Rot. Bonds12

About 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione

10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione (PubChem CID 86663530) has the molecular formula C23H34N5O5P and a molecular weight of 491.53 g/mol. Its IUPAC name is 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione
PubChem CID86663530
Molecular FormulaC23H34N5O5P
Molecular Weight491.53 g/mol
Exact Mass491.23
IUPAC Name10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione
SMILESCCOP(=O)(CCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(N(C)C)cc21)OCC
InChIInChI=1S/C23H34N5O5P/c1-6-32-34(31,33-7-2)13-11-9-8-10-12-28-19-15-18(27(4)5)16(3)14-17(19)24-20-21(28)25-23(30)26-22(20)29/h14-15H,6-13H2,1-5H3,(H,26,29,30)
InChIKeyBSJUOPZHYJBXSD-UHFFFAOYSA-N
XLogP3.79
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione (CID 86663530) is 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione is CCOP(=O)(CCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(N(C)C)cc21)OCC.
What is the InChIKey of 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione?
The InChIKey is BSJUOPZHYJBXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N5O5P/c1-6-32-34(31,33-7-2)13-11-9-8-10-12-28-19-15-18(27(4)5)16(3)14-17(19)24-20-21(28)25-23(30)26-22(20)29/h14-15H,6-13H2,1-5H3,(H,26,29,30).
What are the key properties of 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione?
10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione has a molecular weight of 491.53 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 86663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).