[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate

C18H24N5O9P — CID 87168511

IUPAC[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1N(C)C
InChIInChI=1S/C18H24N5O9P/c1-8-4-9-11(5-10(8)22(2)3)23(16-14(19-9)17(27)21-18(28)20-16)6-12(24)15(26)13(25)7-32-33(29,30)31/h4-5,12-13,15,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,29,30,31)
InChIKeyLHWABZZSVDZYSV-UHFFFAOYSA-N
MW485.39 g/mol
LogP-1.85
Rot. Bonds8

About [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate

[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate (PubChem CID 87168511) has the molecular formula C18H24N5O9P and a molecular weight of 485.39 g/mol. Its IUPAC name is [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate
PubChem CID87168511
Molecular FormulaC18H24N5O9P
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC Name[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1N(C)C
InChIInChI=1S/C18H24N5O9P/c1-8-4-9-11(5-10(8)22(2)3)23(16-14(19-9)17(27)21-18(28)20-16)6-12(24)15(26)13(25)7-32-33(29,30)31/h4-5,12-13,15,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,29,30,31)
InChIKeyLHWABZZSVDZYSV-UHFFFAOYSA-N
XLogP-1.85
TPSA211.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.39
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The IUPAC name of [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate (CID 87168511) is [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1N(C)C.
What is the InChIKey of [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The InChIKey is LHWABZZSVDZYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O9P/c1-8-4-9-11(5-10(8)22(2)3)23(16-14(19-9)17(27)21-18(28)20-16)6-12(24)15(26)13(25)7-32-33(29,30)31/h4-5,12-13,15,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,29,30,31).
What are the key properties of [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate?
[5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate has a molecular weight of 485.39 g/mol, XLogP of -1.85, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 87168511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).