1-amino-8,8-dimethyl-3H-purine-2,6-dione

C7H9N5O2 — CID 144780164

IUPAC1-amino-8,8-dimethyl-3H-purine-2,6-dione
SMILESCC1(C)N=c2[nH]c(=O)n(N)c(=O)c2=N1
InChIInChI=1S/C7H9N5O2/c1-7(2)10-3-4(11-7)9-6(14)12(8)5(3)13/h8H2,1-2H3,(H,9,11,14)
InChIKeyOVFKFAAERMIPHN-UHFFFAOYSA-N
MW195.18 g/mol
LogP-2.76
Rot. Bonds

About 1-amino-8,8-dimethyl-3H-purine-2,6-dione

1-amino-8,8-dimethyl-3H-purine-2,6-dione (PubChem CID 144780164) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-amino-8,8-dimethyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-amino-8,8-dimethyl-3H-purine-2,6-dione
PubChem CID144780164
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name1-amino-8,8-dimethyl-3H-purine-2,6-dione
SMILESCC1(C)N=c2[nH]c(=O)n(N)c(=O)c2=N1
InChIInChI=1S/C7H9N5O2/c1-7(2)10-3-4(11-7)9-6(14)12(8)5(3)13/h8H2,1-2H3,(H,9,11,14)
InChIKeyOVFKFAAERMIPHN-UHFFFAOYSA-N
XLogP-2.76
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-2.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8,8-diethyl-3H-purine-2,6-dione
CID 150069526
8,8-dimethyl-3H-purine-2,6-dione
CID 150276234
8,8-dimethyl-1-sulfanyl-3H-purine-2,6-dione
CID 177701041

Frequently Asked Questions

What is the IUPAC name of 1-amino-8,8-dimethyl-3H-purine-2,6-dione?
The IUPAC name of 1-amino-8,8-dimethyl-3H-purine-2,6-dione (CID 144780164) is 1-amino-8,8-dimethyl-3H-purine-2,6-dione.
What is the SMILES notation for 1-amino-8,8-dimethyl-3H-purine-2,6-dione?
The canonical SMILES for 1-amino-8,8-dimethyl-3H-purine-2,6-dione is CC1(C)N=c2[nH]c(=O)n(N)c(=O)c2=N1.
What is the InChIKey of 1-amino-8,8-dimethyl-3H-purine-2,6-dione?
The InChIKey is OVFKFAAERMIPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c1-7(2)10-3-4(11-7)9-6(14)12(8)5(3)13/h8H2,1-2H3,(H,9,11,14).
What are the key properties of 1-amino-8,8-dimethyl-3H-purine-2,6-dione?
1-amino-8,8-dimethyl-3H-purine-2,6-dione has a molecular weight of 195.18 g/mol, XLogP of -2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8,8-dimethyl-3H-purine-2,6-dione is sourced from PubChem (CID 144780164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).