2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid

C8H8N4O4 — CID 118436924

IUPAC2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid
SMILESCn1c(=O)[nH]c2c(=O)n(CC(=O)O)cnc21
InChIInChI=1S/C8H8N4O4/c1-11-6-5(10-8(11)16)7(15)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,10,16)(H,13,14)
InChIKeyLQXPHOXRLWWOFH-UHFFFAOYSA-N
MW224.18 g/mol
LogP-1.49
Rot. Bonds2

About 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid

2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid (PubChem CID 118436924) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid
PubChem CID118436924
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid
SMILESCn1c(=O)[nH]c2c(=O)n(CC(=O)O)cnc21
InChIInChI=1S/C8H8N4O4/c1-11-6-5(10-8(11)16)7(15)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,10,16)(H,13,14)
InChIKeyLQXPHOXRLWWOFH-UHFFFAOYSA-N
XLogP-1.49
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid?
The IUPAC name of 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid (CID 118436924) is 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid.
What is the SMILES notation for 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid?
The canonical SMILES for 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid is Cn1c(=O)[nH]c2c(=O)n(CC(=O)O)cnc21.
What is the InChIKey of 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid?
The InChIKey is LQXPHOXRLWWOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4/c1-11-6-5(10-8(11)16)7(15)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,10,16)(H,13,14).
What are the key properties of 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid?
2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid has a molecular weight of 224.18 g/mol, XLogP of -1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid is sourced from PubChem (CID 118436924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).