2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate

C16H16N4O4 — CID 22641

IUPAC2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate
SMILESCC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)
InChIKeyPVRDHKBVCDWVPD-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.76
Rot. Bonds3

About 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate

2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate (PubChem CID 22641) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate.

Molecular Properties

Compound Name2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate
PubChem CID22641
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate
SMILESCC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)
InChIKeyPVRDHKBVCDWVPD-UHFFFAOYSA-N
XLogP0.76
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate?
The IUPAC name of 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate (CID 22641) is 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate.
What is the SMILES notation for 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate?
The canonical SMILES for 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate is CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate?
The InChIKey is PVRDHKBVCDWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23).
What are the key properties of 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate?
2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate has a molecular weight of 328.33 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate is sourced from PubChem (CID 22641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).