6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine

C19H26N5O2PS — CID 70186505

IUPAC6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine
SMILESCCCCOc1cccc(Sc2nc(N)nc3c2ncn3CC(C)OCP)c1
InChIInChI=1S/C19H26N5O2PS/c1-3-4-8-25-14-6-5-7-15(9-14)28-18-16-17(22-19(20)23-18)24(11-21-16)10-13(2)26-12-27/h5-7,9,11,13H,3-4,8,10,12,27H2,1-2H3,(H2,20,22,23)
InChIKeyPUIHKPPCFYMLAS-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.98
Rot. Bonds10

About 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine

6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine (PubChem CID 70186505) has the molecular formula C19H26N5O2PS and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine.

Molecular Properties

Compound Name6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine
PubChem CID70186505
Molecular FormulaC19H26N5O2PS
Molecular Weight419.49 g/mol
Exact Mass419.15
IUPAC Name6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine
SMILESCCCCOc1cccc(Sc2nc(N)nc3c2ncn3CC(C)OCP)c1
InChIInChI=1S/C19H26N5O2PS/c1-3-4-8-25-14-6-5-7-15(9-14)28-18-16-17(22-19(20)23-18)24(11-21-16)10-13(2)26-12-27/h5-7,9,11,13H,3-4,8,10,12,27H2,1-2H3,(H2,20,22,23)
InChIKeyPUIHKPPCFYMLAS-UHFFFAOYSA-N
XLogP3.98
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine?
The IUPAC name of 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine (CID 70186505) is 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine.
What is the SMILES notation for 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine?
The canonical SMILES for 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine is CCCCOc1cccc(Sc2nc(N)nc3c2ncn3CC(C)OCP)c1.
What is the InChIKey of 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine?
The InChIKey is PUIHKPPCFYMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N5O2PS/c1-3-4-8-25-14-6-5-7-15(9-14)28-18-16-17(22-19(20)23-18)24(11-21-16)10-13(2)26-12-27/h5-7,9,11,13H,3-4,8,10,12,27H2,1-2H3,(H2,20,22,23).
What are the key properties of 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine?
6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine has a molecular weight of 419.49 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxyphenyl)sulfanyl-9-[2-(phosphanylmethoxy)propyl]purin-2-amine is sourced from PubChem (CID 70186505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).