1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid

C18H21F3N5O4PS — CID 24885154

IUPAC1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCOc1ccccc1Sc1nc(N)nc2c1ncn2CC(C)OCP(=O)(O)CC(F)(F)F
InChIInChI=1S/C18H21F3N5O4PS/c1-11(30-10-31(27,28)8-18(19,20)21)7-26-9-23-14-15(26)24-17(22)25-16(14)32-13-6-4-3-5-12(13)29-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,27,28)(H2,22,24,25)
InChIKeyCBVFPNDJPMDXCK-UHFFFAOYSA-N
MW491.43 g/mol
LogP3.76
Rot. Bonds9

About 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid

1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (PubChem CID 24885154) has the molecular formula C18H21F3N5O4PS and a molecular weight of 491.43 g/mol. Its IUPAC name is 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.

Molecular Properties

Compound Name1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
PubChem CID24885154
Molecular FormulaC18H21F3N5O4PS
Molecular Weight491.43 g/mol
Exact Mass491.10
IUPAC Name1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCOc1ccccc1Sc1nc(N)nc2c1ncn2CC(C)OCP(=O)(O)CC(F)(F)F
InChIInChI=1S/C18H21F3N5O4PS/c1-11(30-10-31(27,28)8-18(19,20)21)7-26-9-23-14-15(26)24-17(22)25-16(14)32-13-6-4-3-5-12(13)29-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,27,28)(H2,22,24,25)
InChIKeyCBVFPNDJPMDXCK-UHFFFAOYSA-N
XLogP3.76
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Alamifovir
CID 491022
9-butyl-8-[(2,5-dimethoxyphenyl)sulfanyl]-9H-purin-6-amine
CID 11574041
8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine
CID 10177135
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(3-methoxyphenyl)sulfanyl-purin-2-amine
CID 492962
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(2-methoxyphenyl)sulfanyl-purin-2-amine
CID 492963
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethoxyphenyl)sulfanyl-purin-2-amine
CID 492964
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-propoxyphenyl)sulfanyl-purin-2-amine
CID 492965
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isopropoxyphenyl)sulfanyl-purin-2-amine
CID 492966
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-butoxyphenyl)sulfanyl-purin-2-amine
CID 492967
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isobutoxyphenyl)sulfanyl-purin-2-amine
CID 492968
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]sulfanyl-purin-2-amine
CID 492969
Sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate
CID 23690742

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The IUPAC name of 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid (CID 24885154) is 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid.
What is the SMILES notation for 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The canonical SMILES for 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is COc1ccccc1Sc1nc(N)nc2c1ncn2CC(C)OCP(=O)(O)CC(F)(F)F.
What is the InChIKey of 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
The InChIKey is CBVFPNDJPMDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N5O4PS/c1-11(30-10-31(27,28)8-18(19,20)21)7-26-9-23-14-15(26)24-17(22)25-16(14)32-13-6-4-3-5-12(13)29-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,27,28)(H2,22,24,25).
What are the key properties of 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid?
1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid has a molecular weight of 491.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(2-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2,2,2-trifluoroethyl)phosphinic acid is sourced from PubChem (CID 24885154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).