[4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate

C16H19N4O9P — CID 177413887

IUPAC[4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c(CC(O)C(O)C(O)OP(=O)(O)O)c1C
InChIInChI=1S/C16H19N4O9P/c1-5-3-8-10(18-13-11(17-8)14(23)20-16(25)19-13)7(6(5)2)4-9(21)12(22)15(24)29-30(26,27)28/h3,9,12,15,21-22,24H,4H2,1-2H3,(H2,26,27,28)(H2,18,19,20,23,25)
InChIKeyWMFORHVARTVARM-UHFFFAOYSA-N
MW442.32 g/mol
LogP-1.53
Rot. Bonds6

About [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate

[4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate (PubChem CID 177413887) has the molecular formula C16H19N4O9P and a molecular weight of 442.32 g/mol. Its IUPAC name is [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate
PubChem CID177413887
Molecular FormulaC16H19N4O9P
Molecular Weight442.32 g/mol
Exact Mass442.09
IUPAC Name[4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c(CC(O)C(O)C(O)OP(=O)(O)O)c1C
InChIInChI=1S/C16H19N4O9P/c1-5-3-8-10(18-13-11(17-8)14(23)20-16(25)19-13)7(6(5)2)4-9(21)12(22)15(24)29-30(26,27)28/h3,9,12,15,21-22,24H,4H2,1-2H3,(H2,26,27,28)(H2,18,19,20,23,25)
InChIKeyWMFORHVARTVARM-UHFFFAOYSA-N
XLogP-1.53
TPSA218.95 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate?
The IUPAC name of [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate (CID 177413887) is [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate.
What is the SMILES notation for [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate?
The canonical SMILES for [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c(CC(O)C(O)C(O)OP(=O)(O)O)c1C.
What is the InChIKey of [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate?
The InChIKey is WMFORHVARTVARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O9P/c1-5-3-8-10(18-13-11(17-8)14(23)20-16(25)19-13)7(6(5)2)4-9(21)12(22)15(24)29-30(26,27)28/h3,9,12,15,21-22,24H,4H2,1-2H3,(H2,26,27,28)(H2,18,19,20,23,25).
What are the key properties of [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate?
[4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate has a molecular weight of 442.32 g/mol, XLogP of -1.53, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-9-yl)-1,2,3-trihydroxybutyl] dihydrogen phosphate is sourced from PubChem (CID 177413887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).