sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate

C17H18F3N5NaO5PS — CID 23690742

IUPACsodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)([O-])OCC(F)(F)F)cc1.[Na+]
InChIInChI=1S/C17H19F3N5O5PS.Na/c1-28-11-2-4-12(5-3-11)32-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-31(26,27)30-8-17(18,19)20;/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24);/q;+1/p-1
InChIKeyDRANZOHHVXIBPQ-UHFFFAOYSA-M
MW515.39 g/mol
LogP-0.32
Rot. Bonds10

About sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate

sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate (PubChem CID 23690742) has the molecular formula C17H18F3N5NaO5PS and a molecular weight of 515.39 g/mol. Its IUPAC name is sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate.

Molecular Properties

Compound Namesodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate
PubChem CID23690742
Molecular FormulaC17H18F3N5NaO5PS
Molecular Weight515.39 g/mol
Exact Mass515.06
IUPAC Namesodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)([O-])OCC(F)(F)F)cc1.[Na+]
InChIInChI=1S/C17H19F3N5O5PS.Na/c1-28-11-2-4-12(5-3-11)32-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-31(26,27)30-8-17(18,19)20;/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24);/q;+1/p-1
InChIKeyDRANZOHHVXIBPQ-UHFFFAOYSA-M
XLogP-0.32
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate?
The IUPAC name of sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate (CID 23690742) is sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate.
What is the SMILES notation for sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate?
The canonical SMILES for sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate is COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)([O-])OCC(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate?
The InChIKey is DRANZOHHVXIBPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19F3N5O5PS.Na/c1-28-11-2-4-12(5-3-11)32-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-31(26,27)30-8-17(18,19)20;/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate?
sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate has a molecular weight of 515.39 g/mol, XLogP of -0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate is sourced from PubChem (CID 23690742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).