9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine

C10H9N7O — CID 10105826

IUPAC9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine
SMILESc1nc(-n2cncn2)c2ncn(CC3CO3)c2n1
InChIInChI=1S/C10H9N7O/c1(7-2-18-7)16-6-14-8-9(16)12-4-13-10(8)17-5-11-3-15-17/h3-7H,1-2H2
InChIKeyWUISPYDKDOOZGT-UHFFFAOYSA-N
MW243.23 g/mol
LogP-0.19
Rot. Bonds3

About 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine

9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine (PubChem CID 10105826) has the molecular formula C10H9N7O and a molecular weight of 243.23 g/mol. Its IUPAC name is 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine.

Molecular Properties

Compound Name9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine
PubChem CID10105826
Molecular FormulaC10H9N7O
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine
SMILESc1nc(-n2cncn2)c2ncn(CC3CO3)c2n1
InChIInChI=1S/C10H9N7O/c1(7-2-18-7)16-6-14-8-9(16)12-4-13-10(8)17-5-11-3-15-17/h3-7H,1-2H2
InChIKeyWUISPYDKDOOZGT-UHFFFAOYSA-N
XLogP-0.19
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine?
The IUPAC name of 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine (CID 10105826) is 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine.
What is the SMILES notation for 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine?
The canonical SMILES for 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine is c1nc(-n2cncn2)c2ncn(CC3CO3)c2n1.
What is the InChIKey of 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine?
The InChIKey is WUISPYDKDOOZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7O/c1(7-2-18-7)16-6-14-8-9(16)12-4-13-10(8)17-5-11-3-15-17/h3-7H,1-2H2.
What are the key properties of 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine?
9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine has a molecular weight of 243.23 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine is sourced from PubChem (CID 10105826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).