3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol

C18H19N5O — CID 110218964

IUPAC3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccccc2)CC2CCC(C1)N2c1ncnc2nc[nH]c12
InChIInChI=1S/C18H19N5O/c24-18(12-4-2-1-3-5-12)8-13-6-7-14(9-18)23(13)17-15-16(20-10-19-15)21-11-22-17/h1-5,10-11,13-14,24H,6-9H2,(H,19,20,21,22)
InChIKeyTWVDJWHZOWVFPQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.37
Rot. Bonds2

About 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol

3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 110218964) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID110218964
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccccc2)CC2CCC(C1)N2c1ncnc2nc[nH]c12
InChIInChI=1S/C18H19N5O/c24-18(12-4-2-1-3-5-12)8-13-6-7-14(9-18)23(13)17-15-16(20-10-19-15)21-11-22-17/h1-5,10-11,13-14,24H,6-9H2,(H,19,20,21,22)
InChIKeyTWVDJWHZOWVFPQ-UHFFFAOYSA-N
XLogP2.37
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 110218964) is 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccccc2)CC2CCC(C1)N2c1ncnc2nc[nH]c12.
What is the InChIKey of 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is TWVDJWHZOWVFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c24-18(12-4-2-1-3-5-12)8-13-6-7-14(9-18)23(13)17-15-16(20-10-19-15)21-11-22-17/h1-5,10-11,13-14,24H,6-9H2,(H,19,20,21,22).
What are the key properties of 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol?
3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 321.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 110218964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).