2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid

C9H10N4O4 — CID 118436869

IUPAC2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid
SMILESCn1c(=O)n(C)c2c(=O)n(CC(=O)O)cnc21
InChIInChI=1S/C9H10N4O4/c1-11-6-7(12(2)9(11)17)10-4-13(8(6)16)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKeyVEUMFAOPWMEAPC-UHFFFAOYSA-N
MW238.20 g/mol
LogP-1.48
Rot. Bonds2

About 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid

2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid (PubChem CID 118436869) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid
PubChem CID118436869
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid
SMILESCn1c(=O)n(C)c2c(=O)n(CC(=O)O)cnc21
InChIInChI=1S/C9H10N4O4/c1-11-6-7(12(2)9(11)17)10-4-13(8(6)16)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKeyVEUMFAOPWMEAPC-UHFFFAOYSA-N
XLogP-1.48
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid?
The IUPAC name of 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid (CID 118436869) is 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid.
What is the SMILES notation for 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid?
The canonical SMILES for 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid is Cn1c(=O)n(C)c2c(=O)n(CC(=O)O)cnc21.
What is the InChIKey of 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid?
The InChIKey is VEUMFAOPWMEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-11-6-7(12(2)9(11)17)10-4-13(8(6)16)3-5(14)15/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid?
2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid has a molecular weight of 238.20 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-dimethyl-6,8-dioxopurin-1-yl)acetic acid is sourced from PubChem (CID 118436869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).