7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid

C19H22N4O5 — CID 86663569

IUPAC7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCC(O)CCCC(=O)O)c2cc1C
InChIInChI=1S/C19H22N4O5/c1-10-8-13-14(9-11(10)2)23(7-6-12(24)4-3-5-15(25)26)17-16(20-13)18(27)22-19(28)21-17/h8-9,12,24H,3-7H2,1-2H3,(H,25,26)(H,22,27,28)
InChIKeyZVCVYZYXFLHXHJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.21
Rot. Bonds7

About 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid

7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid (PubChem CID 86663569) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid.

Molecular Properties

Compound Name7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
PubChem CID86663569
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCC(O)CCCC(=O)O)c2cc1C
InChIInChI=1S/C19H22N4O5/c1-10-8-13-14(9-11(10)2)23(7-6-12(24)4-3-5-15(25)26)17-16(20-13)18(27)22-19(28)21-17/h8-9,12,24H,3-7H2,1-2H3,(H,25,26)(H,22,27,28)
InChIKeyZVCVYZYXFLHXHJ-UHFFFAOYSA-N
XLogP1.21
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid?
The IUPAC name of 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid (CID 86663569) is 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid.
What is the SMILES notation for 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid?
The canonical SMILES for 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCC(O)CCCC(=O)O)c2cc1C.
What is the InChIKey of 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid?
The InChIKey is ZVCVYZYXFLHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-10-8-13-14(9-11(10)2)23(7-6-12(24)4-3-5-15(25)26)17-16(20-13)18(27)22-19(28)21-17/h8-9,12,24H,3-7H2,1-2H3,(H,25,26)(H,22,27,28).
What are the key properties of 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid?
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid has a molecular weight of 386.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid is sourced from PubChem (CID 86663569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).