2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile

C12H15N5S — CID 65257500

IUPAC2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
SMILESCC(C)(C#N)CCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C12H15N5S/c1-12(2,6-13)4-3-5-18-11-9-10(15-7-14-9)16-8-17-11/h7-8H,3-5H2,1-2H3,(H,14,15,16,17)
InChIKeyYTWKTXHDDGOZJC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.77
Rot. Bonds5

About 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile

2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile (PubChem CID 65257500) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
PubChem CID65257500
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
SMILESCC(C)(C#N)CCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C12H15N5S/c1-12(2,6-13)4-3-5-18-11-9-10(15-7-14-9)16-8-17-11/h7-8H,3-5H2,1-2H3,(H,14,15,16,17)
InChIKeyYTWKTXHDDGOZJC-UHFFFAOYSA-N
XLogP2.77
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
CID 62253618
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
6-dodecylsulfanyl-7H-purine
CID 3778984
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
CID 59018914
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile (CID 65257500) is 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile is CC(C)(C#N)CCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile?
The InChIKey is YTWKTXHDDGOZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-12(2,6-13)4-3-5-18-11-9-10(15-7-14-9)16-8-17-11/h7-8H,3-5H2,1-2H3,(H,14,15,16,17).
What are the key properties of 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile?
2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile has a molecular weight of 261.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile is sourced from PubChem (CID 65257500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).