1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione

C9H10N4O3 — CID 91513962

IUPAC1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C2CO2)c1=O
InChIInChI=1S/C9H10N4O3/c1-11-4-10-7-6(11)8(14)12(2)9(15)13(7)5-3-16-5/h4-5H,3H2,1-2H3
InChIKeyIRTRQESBQMLSDY-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.04
Rot. Bonds1

About 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione

1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione (PubChem CID 91513962) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione
PubChem CID91513962
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C2CO2)c1=O
InChIInChI=1S/C9H10N4O3/c1-11-4-10-7-6(11)8(14)12(2)9(15)13(7)5-3-16-5/h4-5H,3H2,1-2H3
InChIKeyIRTRQESBQMLSDY-UHFFFAOYSA-N
XLogP-1.04
TPSA74.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione?
The IUPAC name of 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione (CID 91513962) is 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C2CO2)c1=O.
What is the InChIKey of 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione?
The InChIKey is IRTRQESBQMLSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-11-4-10-7-6(11)8(14)12(2)9(15)13(7)5-3-16-5/h4-5H,3H2,1-2H3.
What are the key properties of 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione?
1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione has a molecular weight of 222.20 g/mol, XLogP of -1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione is sourced from PubChem (CID 91513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).