4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid

C17H20N5O4+ — CID 24916743

IUPAC4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCCNC(=O)O)c2cc1C
InChIInChI=1S/C17H19N5O4/c1-9-7-11-12(8-10(9)2)22(6-4-3-5-18-17(25)26)14-13(19-11)15(23)21-16(24)20-14/h7-8,18H,3-6H2,1-2H3,(H2,21,23,24,25,26)/p+1
InChIKeyBUOMGZANGGPAEW-UHFFFAOYSA-O
MW358.38 g/mol
LogP0.72
Rot. Bonds5

About 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid

4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid (PubChem CID 24916743) has the molecular formula C17H20N5O4+ and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid.

Molecular Properties

Compound Name4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid
PubChem CID24916743
Molecular FormulaC17H20N5O4+
Molecular Weight358.38 g/mol
Exact Mass358.15
IUPAC Name4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCCNC(=O)O)c2cc1C
InChIInChI=1S/C17H19N5O4/c1-9-7-11-12(8-10(9)2)22(6-4-3-5-18-17(25)26)14-13(19-11)15(23)21-16(24)20-14/h7-8,18H,3-6H2,1-2H3,(H2,21,23,24,25,26)/p+1
InChIKeyBUOMGZANGGPAEW-UHFFFAOYSA-O
XLogP0.72
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-10-ium-10-yl)butylcarbamic acid?
The IUPAC name of 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid (CID 24916743) is 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid.
What is the SMILES notation for 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid?
The canonical SMILES for 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCCNC(=O)O)c2cc1C.
What is the InChIKey of 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid?
The InChIKey is BUOMGZANGGPAEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O4/c1-9-7-11-12(8-10(9)2)22(6-4-3-5-18-17(25)26)14-13(19-11)15(23)21-16(24)20-14/h7-8,18H,3-6H2,1-2H3,(H2,21,23,24,25,26)/p+1.
What are the key properties of 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid?
4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid has a molecular weight of 358.38 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)butylcarbamic acid is sourced from PubChem (CID 24916743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).