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

C9H10N4Na2O4 — CID 76971450

IUPACdisodium;3,7-dimethyl-2-oxopurin-6-olate;acetate
SMILESCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.[Na+].[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.2Na/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);;/q;;2*+1/p-2
InChIKeyBQWXDQUPYCHWGB-UHFFFAOYSA-L
MW284.18 g/mol
LogP-8.50
Rot. Bonds

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

disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate (PubChem CID 76971450) has the molecular formula C9H10N4Na2O4 and a molecular weight of 284.18 g/mol. Its IUPAC name is disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate.

Molecular Properties

Compound Namedisodium;3,7-dimethyl-2-oxopurin-6-olate;acetate
PubChem CID76971450
Molecular FormulaC9H10N4Na2O4
Molecular Weight284.18 g/mol
Exact Mass284.05
IUPAC Namedisodium;3,7-dimethyl-2-oxopurin-6-olate;acetate
SMILESCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.[Na+].[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.2Na/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);;/q;;2*+1/p-2
InChIKeyBQWXDQUPYCHWGB-UHFFFAOYSA-L
XLogP-8.50
TPSA115.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 5-8.50
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?
The IUPAC name of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate (CID 76971450) is disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate.
What is the SMILES notation for disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate?
The canonical SMILES for disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate is CC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.[Na+].[Na+].
What is the InChIKey of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate?
The InChIKey is BQWXDQUPYCHWGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N4O2.C2H4O2.2Na/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);;/q;;2*+1/p-2.
What are the key properties of disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate?
disodium;3,7-dimethyl-2-oxopurin-6-olate;acetate has a molecular weight of 284.18 g/mol, XLogP of -8.50, 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 is sourced from PubChem (CID 76971450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).