sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C9H9N4NaO4 — CID 23677981

IUPACsodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O.[Na+]
InChIInChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4H,3H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyMSFVZSOKOXZSME-UHFFFAOYSA-M
MW260.19 g/mol
LogP-5.81
Rot. Bonds2

About sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 23677981) has the molecular formula C9H9N4NaO4 and a molecular weight of 260.19 g/mol. Its IUPAC name is sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namesodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID23677981
Molecular FormulaC9H9N4NaO4
Molecular Weight260.19 g/mol
Exact Mass260.05
IUPAC Namesodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O.[Na+]
InChIInChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4H,3H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyMSFVZSOKOXZSME-UHFFFAOYSA-M
XLogP-5.81
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 5-5.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 23677981) is sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O.[Na+].
What is the InChIKey of sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is MSFVZSOKOXZSME-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N4O4.Na/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h4H,3H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 260.19 g/mol, XLogP of -5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 23677981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).