S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

C87H107F3N20O24P4S4 — CID 157239666

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N5O6PS.C22H29FN5O6PS.C20H25FN5O6PS.C19H23FN5O6PS/c1-18-3-7-20(8-4-18)15-37-38(34,36-13-14-39-25(33)21-9-5-19(2)6-10-21)17-35-12-11-31-16-28-22-23(31)29-26(27)30-24(22)32;1-22(2,3)20(30)36-10-9-33-35(31,34-12-15-5-4-6-16(23)11-15)14-32-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29;1-2-16(27)34-9-8-31-33(29,32-11-14-4-3-5-15(21)10-14)13-30-7-6-26-12-23-17-18(26)24-20(22)25-19(17)28;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-10,16H,11-15,17H2,1-2H3,(H3,27,29,30,32);4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29);3-5,10,12H,2,6-9,11,13H2,1H3,(H3,22,24,25,28);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27)
InChIKeyAVBBUZVBMYZUMD-UHFFFAOYSA-N
MW2126.09 g/mol
LogP13.27
Rot. Bonds50

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 157239666) has the molecular formula C87H107F3N20O24P4S4 and a molecular weight of 2126.09 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
PubChem CID157239666
Molecular FormulaC87H107F3N20O24P4S4
Molecular Weight2126.09 g/mol
Exact Mass2124.56
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N5O6PS.C22H29FN5O6PS.C20H25FN5O6PS.C19H23FN5O6PS/c1-18-3-7-20(8-4-18)15-37-38(34,36-13-14-39-25(33)21-9-5-19(2)6-10-21)17-35-12-11-31-16-28-22-23(31)29-26(27)30-24(22)32;1-22(2,3)20(30)36-10-9-33-35(31,34-12-15-5-4-6-16(23)11-15)14-32-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29;1-2-16(27)34-9-8-31-33(29,32-11-14-4-3-5-15(21)10-14)13-30-7-6-26-12-23-17-18(26)24-20(22)25-19(17)28;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-10,16H,11-15,17H2,1-2H3,(H3,27,29,30,32);4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29);3-5,10,12H,2,6-9,11,13H2,1H3,(H3,22,24,25,28);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27)
InChIKeyAVBBUZVBMYZUMD-UHFFFAOYSA-N
XLogP13.27
TPSA605.68 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds50
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002126.09
LogP ≤ 513.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate with MolForge

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Related Compounds

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953720
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953739
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953749
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953905
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014060
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014147
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145046095
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953698
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953710
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953713

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 157239666) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The InChIKey is AVBBUZVBMYZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O6PS.C22H29FN5O6PS.C20H25FN5O6PS.C19H23FN5O6PS/c1-18-3-7-20(8-4-18)15-37-38(34,36-13-14-39-25(33)21-9-5-19(2)6-10-21)17-35-12-11-31-16-28-22-23(31)29-26(27)30-24(22)32;1-22(2,3)20(30)36-10-9-33-35(31,34-12-15-5-4-6-16(23)11-15)14-32-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29;1-2-16(27)34-9-8-31-33(29,32-11-14-4-3-5-15(21)10-14)13-30-7-6-26-12-23-17-18(26)24-20(22)25-19(17)28;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-10,16H,11-15,17H2,1-2H3,(H3,27,29,30,32);4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29);3-5,10,12H,2,6-9,11,13H2,1H3,(H3,22,24,25,28);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 2126.09 g/mol, XLogP of 13.27, 50 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 157239666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).