8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C18H19N5O2S — CID 10177135

IUPAC8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIInChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
InChIKeyCOCHTDZHHBDUTK-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.99
Rot. Bonds7

About 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 10177135) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID10177135
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIInChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
InChIKeyCOCHTDZHHBDUTK-UHFFFAOYSA-N
XLogP2.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 10177135) is 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21.
What is the InChIKey of 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is COCHTDZHHBDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21).
What are the key properties of 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 369.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethoxyphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 10177135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).