2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid

C9H10N4O4 — CID 123917459

IUPAC2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid
SMILESCc1nc2[nH]c(=O)n(C)c(=O)c2n1CC(=O)O
InChIInChI=1S/C9H10N4O4/c1-4-10-7-6(13(4)3-5(14)15)8(16)12(2)9(17)11-7/h3H2,1-2H3,(H,11,17)(H,14,15)
InChIKeyUEBSAUFCDQCELS-UHFFFAOYSA-N
MW238.20 g/mol
LogP-1.18
Rot. Bonds2

About 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid

2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid (PubChem CID 123917459) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid
PubChem CID123917459
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid
SMILESCc1nc2[nH]c(=O)n(C)c(=O)c2n1CC(=O)O
InChIInChI=1S/C9H10N4O4/c1-4-10-7-6(13(4)3-5(14)15)8(16)12(2)9(17)11-7/h3H2,1-2H3,(H,11,17)(H,14,15)
InChIKeyUEBSAUFCDQCELS-UHFFFAOYSA-N
XLogP-1.18
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid?
The IUPAC name of 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid (CID 123917459) is 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid.
What is the SMILES notation for 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid?
The canonical SMILES for 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid is Cc1nc2[nH]c(=O)n(C)c(=O)c2n1CC(=O)O.
What is the InChIKey of 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid?
The InChIKey is UEBSAUFCDQCELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-4-10-7-6(13(4)3-5(14)15)8(16)12(2)9(17)11-7/h3H2,1-2H3,(H,11,17)(H,14,15).
What are the key properties of 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid?
2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid has a molecular weight of 238.20 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-dimethyl-2,6-dioxo-3H-purin-7-yl)acetic acid is sourced from PubChem (CID 123917459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).