6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid

C18H18N4O5 — CID 90865312

IUPAC6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(=O)CCCC(=O)O)c2cc1C
InChIInChI=1S/C18H18N4O5/c1-9-6-12-13(7-10(9)2)22(8-11(23)4-3-5-14(24)25)16-15(19-12)17(26)21-18(27)20-16/h6-7H,3-5,8H2,1-2H3,(H,24,25)(H,21,26,27)
InChIKeyWTLQDBMRMCNVRY-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.03
Rot. Bonds6

About 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid

6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid (PubChem CID 90865312) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid.

Molecular Properties

Compound Name6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid
PubChem CID90865312
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(=O)CCCC(=O)O)c2cc1C
InChIInChI=1S/C18H18N4O5/c1-9-6-12-13(7-10(9)2)22(8-11(23)4-3-5-14(24)25)16-15(19-12)17(26)21-18(27)20-16/h6-7H,3-5,8H2,1-2H3,(H,24,25)(H,21,26,27)
InChIKeyWTLQDBMRMCNVRY-UHFFFAOYSA-N
XLogP1.03
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
5-(7-methyl-2,4-dioxo-8-propan-2-ylbenzo[g]pteridin-10-yl)pentanoic acid
CID 90878830
4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid
CID 87168704
7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione
CID 20674188
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-N-hydroxyhexanamide
CID 86663571
7,8-dimethyl-10-[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]benzo[g]pteridine-2,4-dione
CID 177393358
7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid
CID 87168225
7,8-dimethyl-10-(4-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 88899590
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
7,8-dimethyl-10-[2-(4-oxopentylamino)ethyl]benzo[g]pteridine-2,4-dione
CID 88580586
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
CID 102092133

Frequently Asked Questions

What is the IUPAC name of 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid?
The IUPAC name of 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid (CID 90865312) is 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid.
What is the SMILES notation for 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid?
The canonical SMILES for 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(=O)CCCC(=O)O)c2cc1C.
What is the InChIKey of 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid?
The InChIKey is WTLQDBMRMCNVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-9-6-12-13(7-10(9)2)22(8-11(23)4-3-5-14(24)25)16-15(19-12)17(26)21-18(27)20-16/h6-7H,3-5,8H2,1-2H3,(H,24,25)(H,21,26,27).
What are the key properties of 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid?
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid has a molecular weight of 370.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid is sourced from PubChem (CID 90865312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).