(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine

C18H23N5S — CID 46903624

IUPAC(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine
SMILESCC[C@@H](NCCCn1cnc2c(SC)ncnc21)c1ccccc1
InChIInChI=1S/C18H23N5S/c1-3-15(14-8-5-4-6-9-14)19-10-7-11-23-13-22-16-17(23)20-12-21-18(16)24-2/h4-6,8-9,12-13,15,19H,3,7,10-11H2,1-2H3/t15-/m1/s1
InChIKeyAIZBVKQYSGOEDU-OAHLLOKOSA-N
MW341.48 g/mol
LogP3.68
Rot. Bonds8

About (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine

(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine (PubChem CID 46903624) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine
PubChem CID46903624
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine
SMILESCC[C@@H](NCCCn1cnc2c(SC)ncnc21)c1ccccc1
InChIInChI=1S/C18H23N5S/c1-3-15(14-8-5-4-6-9-14)19-10-7-11-23-13-22-16-17(23)20-12-21-18(16)24-2/h4-6,8-9,12-13,15,19H,3,7,10-11H2,1-2H3/t15-/m1/s1
InChIKeyAIZBVKQYSGOEDU-OAHLLOKOSA-N
XLogP3.68
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine?
The IUPAC name of (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine (CID 46903624) is (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine.
What is the SMILES notation for (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine?
The canonical SMILES for (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine is CC[C@@H](NCCCn1cnc2c(SC)ncnc21)c1ccccc1.
What is the InChIKey of (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine?
The InChIKey is AIZBVKQYSGOEDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5S/c1-3-15(14-8-5-4-6-9-14)19-10-7-11-23-13-22-16-17(23)20-12-21-18(16)24-2/h4-6,8-9,12-13,15,19H,3,7,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine?
(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine has a molecular weight of 341.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine is sourced from PubChem (CID 46903624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).