disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate

C9H12N4Na2O5 — CID 76967395

IUPACdisodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate
SMILESCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.O.[Na+].[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.2Na.H2O/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;;;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);;;1H2/q;;2*+1;/p-2
InChIKeyPIFNGEZZMGZLLC-UHFFFAOYSA-L
MW302.20 g/mol
LogP-9.32
Rot. Bonds

About disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate

disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate (PubChem CID 76967395) has the molecular formula C9H12N4Na2O5 and a molecular weight of 302.20 g/mol. Its IUPAC name is disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate.

Molecular Properties

Compound Namedisodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate
PubChem CID76967395
Molecular FormulaC9H12N4Na2O5
Molecular Weight302.20 g/mol
Exact Mass302.06
IUPAC Namedisodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate
SMILESCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.O.[Na+].[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.2Na.H2O/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;;;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);;;1H2/q;;2*+1;/p-2
InChIKeyPIFNGEZZMGZLLC-UHFFFAOYSA-L
XLogP-9.32
TPSA147.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 5-9.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate?
The IUPAC name of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate (CID 76967395) is disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate.
What is the SMILES notation for disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate?
The canonical SMILES for disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate is CC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.O.[Na+].[Na+].
What is the InChIKey of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate?
The InChIKey is PIFNGEZZMGZLLC-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N4O2.C2H4O2.2Na.H2O/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;;;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);;;1H2/q;;2*+1;/p-2.
What are the key properties of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate?
disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate has a molecular weight of 302.20 g/mol, XLogP of -9.32, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate;hydrate is sourced from PubChem (CID 76967395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).