9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol

C17H30N4S3 — CID 135397840

IUPAC9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol
SMILESCC(C)CSc1nc(SCC(C)C)c2c(n1)N(CC(C)C)C(S)N2
InChIInChI=1S/C17H30N4S3/c1-10(2)7-21-14-13(18-17(21)22)15(23-8-11(3)4)20-16(19-14)24-9-12(5)6/h10-12,17-18,22H,7-9H2,1-6H3
InChIKeyVHYDAGFHYSBNPO-UHFFFAOYSA-N
MW386.66 g/mol
LogP5.07
Rot. Bonds8

About 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol

9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol (PubChem CID 135397840) has the molecular formula C17H30N4S3 and a molecular weight of 386.66 g/mol. Its IUPAC name is 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol.

Molecular Properties

Compound Name9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol
PubChem CID135397840
Molecular FormulaC17H30N4S3
Molecular Weight386.66 g/mol
Exact Mass386.16
IUPAC Name9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol
SMILESCC(C)CSc1nc(SCC(C)C)c2c(n1)N(CC(C)C)C(S)N2
InChIInChI=1S/C17H30N4S3/c1-10(2)7-21-14-13(18-17(21)22)15(23-8-11(3)4)20-16(19-14)24-9-12(5)6/h10-12,17-18,22H,7-9H2,1-6H3
InChIKeyVHYDAGFHYSBNPO-UHFFFAOYSA-N
XLogP5.07
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol?
The IUPAC name of 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol (CID 135397840) is 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol.
What is the SMILES notation for 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol?
The canonical SMILES for 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol is CC(C)CSc1nc(SCC(C)C)c2c(n1)N(CC(C)C)C(S)N2.
What is the InChIKey of 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol?
The InChIKey is VHYDAGFHYSBNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S3/c1-10(2)7-21-14-13(18-17(21)22)15(23-8-11(3)4)20-16(19-14)24-9-12(5)6/h10-12,17-18,22H,7-9H2,1-6H3.
What are the key properties of 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol?
9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol has a molecular weight of 386.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpropyl)-2,6-bis(2-methylpropylsulfanyl)-7,8-dihydropurine-8-thiol is sourced from PubChem (CID 135397840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).