1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol

C23H26N4O2S — CID 101195058

IUPAC1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(SCc2ccccc2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C23H26N4O2S/c1-3-23(2,28)13-12-18-25-21-20(24-16-27(21)19-11-7-8-14-29-19)22(26-18)30-15-17-9-5-4-6-10-17/h4-6,9-10,16,19,28H,3,7-8,11,14-15H2,1-2H3
InChIKeyXXTXUUQYQYFCIZ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.33
Rot. Bonds5

About 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 101195058) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID101195058
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(SCc2ccccc2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C23H26N4O2S/c1-3-23(2,28)13-12-18-25-21-20(24-16-27(21)19-11-7-8-14-29-19)22(26-18)30-15-17-9-5-4-6-10-17/h4-6,9-10,16,19,28H,3,7-8,11,14-15H2,1-2H3
InChIKeyXXTXUUQYQYFCIZ-UHFFFAOYSA-N
XLogP4.33
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Benzylthioinosine
CID 95263
9-benzyl-6-(benzylthio)-9H-purin-2-amine
CID 238161
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877071
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877135
6-[(2-Fluorophenyl)methylsulfanyl]-9-(oxolan-2-yl)purine
CID 242651
(2R,3R,4S,5R)-2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6477178
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(9-methylpurin-6-yl)sulfanylpropan-2-ol
CID 10075067
(2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 15571954
6-((2-Fluorobenzyl)thio)-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 243153
6-[(3-Fluorophenyl)methylsulfanyl]-9-(oxan-2-yl)purine
CID 243155
6-[(3-Chlorophenyl)methylsulfanyl]-9-(oxan-2-yl)purine
CID 243164
6-(benzylsulfanyl)-9-cyclohexyl-9H-purin-2-amine
CID 244997

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol (CID 101195058) is 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(SCc2ccccc2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is XXTXUUQYQYFCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-23(2,28)13-12-18-25-21-20(24-16-27(21)19-11-7-8-14-29-19)22(26-18)30-15-17-9-5-4-6-10-17/h4-6,9-10,16,19,28H,3,7-8,11,14-15H2,1-2H3.
What are the key properties of 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 422.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzylsulfanyl-9-(oxan-2-yl)purin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 101195058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).