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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24885544
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 53246344
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133
9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine
CID 141250483
[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[cyclopentyl(formyloxy)methoxy]phosphoryl]oxy-cyclopentylmethyl] formate
CID 89287131
9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine
CID 90013425
3-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]propyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10140579
9-[(2S)-3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 68817309
9-[3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 67642946
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 46840933
2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24887687
2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886969

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).