9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine

C17H22N5O2PS — CID 70186502

IUPAC9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine
SMILESCC(C)Oc1ccccc1Sc1nc(N)nc2c1ncn2CCOCP
InChIInChI=1S/C17H22N5O2PS/c1-11(2)24-12-5-3-4-6-13(12)26-16-14-15(20-17(18)21-16)22(9-19-14)7-8-23-10-25/h3-6,9,11H,7-8,10,25H2,1-2H3,(H2,18,20,21)
InChIKeyJPZBGKMCBXIHHA-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.20
Rot. Bonds8

About 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine

9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine (PubChem CID 70186502) has the molecular formula C17H22N5O2PS and a molecular weight of 391.44 g/mol. Its IUPAC name is 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine.

Molecular Properties

Compound Name9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine
PubChem CID70186502
Molecular FormulaC17H22N5O2PS
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine
SMILESCC(C)Oc1ccccc1Sc1nc(N)nc2c1ncn2CCOCP
InChIInChI=1S/C17H22N5O2PS/c1-11(2)24-12-5-3-4-6-13(12)26-16-14-15(20-17(18)21-16)22(9-19-14)7-8-23-10-25/h3-6,9,11H,7-8,10,25H2,1-2H3,(H2,18,20,21)
InChIKeyJPZBGKMCBXIHHA-UHFFFAOYSA-N
XLogP3.20
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.20
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 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine?
The IUPAC name of 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine (CID 70186502) is 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine.
What is the SMILES notation for 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine?
The canonical SMILES for 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine is CC(C)Oc1ccccc1Sc1nc(N)nc2c1ncn2CCOCP.
What is the InChIKey of 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine?
The InChIKey is JPZBGKMCBXIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O2PS/c1-11(2)24-12-5-3-4-6-13(12)26-16-14-15(20-17(18)21-16)22(9-19-14)7-8-23-10-25/h3-6,9,11H,7-8,10,25H2,1-2H3,(H2,18,20,21).
What are the key properties of 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine?
9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine has a molecular weight of 391.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(phosphanylmethoxy)ethyl]-6-(2-propan-2-yloxyphenyl)sulfanylpurin-2-amine is sourced from PubChem (CID 70186502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).