3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol

C16H19N5O — CID 21460331

IUPAC3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
SMILESCc1ccc(CC(C(C)O)n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C16H19N5O/c1-10-3-5-12(6-4-10)7-13(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h3-6,8-9,11,13,22H,7H2,1-2H3,(H2,17,18,19)
InChIKeyBHZLBHHOPOAOSL-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.88
Rot. Bonds4

About 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol

3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol (PubChem CID 21460331) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
PubChem CID21460331
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
SMILESCc1ccc(CC(C(C)O)n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C16H19N5O/c1-10-3-5-12(6-4-10)7-13(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h3-6,8-9,11,13,22H,7H2,1-2H3,(H2,17,18,19)
InChIKeyBHZLBHHOPOAOSL-UHFFFAOYSA-N
XLogP1.88
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol?
The IUPAC name of 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol (CID 21460331) is 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol?
The canonical SMILES for 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol is Cc1ccc(CC(C(C)O)n2cnc3c(N)ncnc32)cc1.
What is the InChIKey of 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol?
The InChIKey is BHZLBHHOPOAOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-10-3-5-12(6-4-10)7-13(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h3-6,8-9,11,13,22H,7H2,1-2H3,(H2,17,18,19).
What are the key properties of 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol?
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol is sourced from PubChem (CID 21460331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).