6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine

C14H14N8S2 — CID 3844803

IUPAC6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
SMILESc1nc(SCCCCSc2ncnc3nc[nH]c23)c2[nH]cnc2n1
InChIInChI=1S/C14H14N8S2/c1(3-23-13-9-11(17-5-15-9)19-7-21-13)2-4-24-14-10-12(18-6-16-10)20-8-22-14/h5-8H,1-4H2,(H,15,17,19,21)(H,16,18,20,22)
InChIKeyVGBSJHYGAMSHSN-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.68
Rot. Bonds7

About 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine

6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine (PubChem CID 3844803) has the molecular formula C14H14N8S2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
PubChem CID3844803
Molecular FormulaC14H14N8S2
Molecular Weight358.46 g/mol
Exact Mass358.08
IUPAC Name6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
SMILESc1nc(SCCCCSc2ncnc3nc[nH]c23)c2[nH]cnc2n1
InChIInChI=1S/C14H14N8S2/c1(3-23-13-9-11(17-5-15-9)19-7-21-13)2-4-24-14-10-12(18-6-16-10)20-8-22-14/h5-8H,1-4H2,(H,15,17,19,21)(H,16,18,20,22)
InChIKeyVGBSJHYGAMSHSN-UHFFFAOYSA-N
XLogP2.68
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
6-(5-hydroperoxyhex-5-enylsulfanyl)-7H-purine
CID 59018914
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 65257500
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
5-(7H-purin-6-ylsulfanyl)pentanoyl azide
CID 15581190
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
CID 62253618
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775

Frequently Asked Questions

What is the IUPAC name of 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine?
The IUPAC name of 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine (CID 3844803) is 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine?
The canonical SMILES for 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine is c1nc(SCCCCSc2ncnc3nc[nH]c23)c2[nH]cnc2n1.
What is the InChIKey of 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine?
The InChIKey is VGBSJHYGAMSHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8S2/c1(3-23-13-9-11(17-5-15-9)19-7-21-13)2-4-24-14-10-12(18-6-16-10)20-8-22-14/h5-8H,1-4H2,(H,15,17,19,21)(H,16,18,20,22).
What are the key properties of 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine?
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine has a molecular weight of 358.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine is sourced from PubChem (CID 3844803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).