1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate

C8H8N4O4 — CID 174357024

IUPAC1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=C=O)N=2.O
InChIInChI=1S/C8H6N4O3.H2O/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15;/h1-2H3;1H2
InChIKeyFCPTXJMNHXORDP-UHFFFAOYSA-N
MW224.18 g/mol
LogP-3.81
Rot. Bonds

About 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate

1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate (PubChem CID 174357024) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate.

Molecular Properties

Compound Name1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate
PubChem CID174357024
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=C=O)N=2.O
InChIInChI=1S/C8H6N4O3.H2O/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15;/h1-2H3;1H2
InChIKeyFCPTXJMNHXORDP-UHFFFAOYSA-N
XLogP-3.81
TPSA117.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-3.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate?
The IUPAC name of 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate (CID 174357024) is 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate.
What is the SMILES notation for 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate?
The canonical SMILES for 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate is Cn1c(=O)c2c(n(C)c1=O)=NC(=C=O)N=2.O.
What is the InChIKey of 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate?
The InChIKey is FCPTXJMNHXORDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3.H2O/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15;/h1-2H3;1H2.
What are the key properties of 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate?
1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate has a molecular weight of 224.18 g/mol, XLogP of -3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate is sourced from PubChem (CID 174357024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).