phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate

C24H33N5O2S — CID 18998456

IUPACphenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate
SMILESCCCCCCCN(CCCCCSc1ncnc2nc[nH]c12)C(=O)Oc1ccccc1
InChIInChI=1S/C24H33N5O2S/c1-2-3-4-5-10-15-29(24(30)31-20-13-8-6-9-14-20)16-11-7-12-17-32-23-21-22(26-18-25-21)27-19-28-23/h6,8-9,13-14,18-19H,2-5,7,10-12,15-17H2,1H3,(H,25,26,27,28)
InChIKeyQPKBASVEMSRJDW-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.09
Rot. Bonds14

About phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate

phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate (PubChem CID 18998456) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate.

Molecular Properties

Compound Namephenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate
PubChem CID18998456
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Namephenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate
SMILESCCCCCCCN(CCCCCSc1ncnc2nc[nH]c12)C(=O)Oc1ccccc1
InChIInChI=1S/C24H33N5O2S/c1-2-3-4-5-10-15-29(24(30)31-20-13-8-6-9-14-20)16-11-7-12-17-32-23-21-22(26-18-25-21)27-19-28-23/h6,8-9,13-14,18-19H,2-5,7,10-12,15-17H2,1H3,(H,25,26,27,28)
InChIKeyQPKBASVEMSRJDW-UHFFFAOYSA-N
XLogP6.09
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.09
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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Related Compounds

6-dodecylsulfanyl-7H-purine
CID 3778984
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100

Frequently Asked Questions

What is the IUPAC name of phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate?
The IUPAC name of phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate (CID 18998456) is phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate.
What is the SMILES notation for phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate?
The canonical SMILES for phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate is CCCCCCCN(CCCCCSc1ncnc2nc[nH]c12)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate?
The InChIKey is QPKBASVEMSRJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-2-3-4-5-10-15-29(24(30)31-20-13-8-6-9-14-20)16-11-7-12-17-32-23-21-22(26-18-25-21)27-19-28-23/h6,8-9,13-14,18-19H,2-5,7,10-12,15-17H2,1H3,(H,25,26,27,28).
What are the key properties of phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate?
phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate has a molecular weight of 455.63 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-heptyl-N-[5-(7H-purin-6-ylsulfanyl)pentyl]carbamate is sourced from PubChem (CID 18998456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).