2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid

C9H14N4O4 — CID 142662541

IUPAC2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid
SMILESCN1CNC2C1C(=O)N(CC(=O)O)C(=O)N2C
InChIInChI=1S/C9H14N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-7,10H,3-4H2,1-2H3,(H,14,15)
InChIKeyZBOTUVXDYKSUQW-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.85
Rot. Bonds2

About 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid

2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid (PubChem CID 142662541) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid
PubChem CID142662541
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid
SMILESCN1CNC2C1C(=O)N(CC(=O)O)C(=O)N2C
InChIInChI=1S/C9H14N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-7,10H,3-4H2,1-2H3,(H,14,15)
InChIKeyZBOTUVXDYKSUQW-UHFFFAOYSA-N
XLogP-1.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid (CID 142662541) is 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid is CN1CNC2C1C(=O)N(CC(=O)O)C(=O)N2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid?
The InChIKey is ZBOTUVXDYKSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-7,10H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid?
2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid has a molecular weight of 242.23 g/mol, XLogP of -1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid is sourced from PubChem (CID 142662541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).