S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate

C193H230F8N40O49P8S8 — CID 157097135

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate
SMILESC=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C(C)(C)C)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C2CCC2)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccccc2)cc1F
InChIInChI=1S/C27H31FN5O7PS.2C26H29FN5O6PS.C25H27FN5O6PS.C23H29FN5O6PS.C23H31FN5O6PS.C22H27FN5O6PS.C21H27FN5O6PS/c1-17-4-6-19(12-21(17)28)14-40-41(36,39-10-11-42-26(35)20-7-5-18(2)22(13-20)37-3)16-38-9-8-33-15-30-23-24(33)31-27(29)32-25(23)34;2*1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;1-17-7-8-18(13-20(17)26)14-37-38(34,36-11-12-39-24(33)19-5-3-2-4-6-19)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-15-5-6-16(11-18(15)24)12-35-36(32,34-9-10-37-22(31)17-3-2-4-17)14-33-8-7-29-13-26-19-20(29)27-23(25)28-21(19)30;1-15-5-6-16(11-17(15)24)12-35-36(32,34-9-10-37-21(31)23(2,3)4)14-33-8-7-29-13-26-18-19(29)27-22(25)28-20(18)30;1-3-4-18(29)36-10-9-33-35(31,34-12-16-6-5-15(2)17(23)11-16)14-32-8-7-28-13-25-19-20(28)26-22(24)27-21(19)30;1-3-17(28)35-9-8-32-34(30,33-11-15-5-4-14(2)16(22)10-15)13-31-7-6-27-12-24-18-19(27)25-21(23)26-20(18)29/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H3,29,31,32,34);2*3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);5-6,11,13,17H,2-4,7-10,12,14H2,1H3,(H3,25,27,28,30);5-6,11,13H,7-10,12,14H2,1-4H3,(H3,25,27,28,30);3,5-6,11,13H,1,4,7-10,12,14H2,2H3,(H3,24,26,27,30);4-5,10,12H,3,6-9,11,13H2,1-2H3,(H3,23,25,26,29)
InChIKeyAFINZSYNBJQRAU-UHFFFAOYSA-N
MW4550.51 g/mol
LogP31.50
Rot. Bonds105

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate (PubChem CID 157097135) has the molecular formula C193H230F8N40O49P8S8 and a molecular weight of 4550.51 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate
PubChem CID157097135
Molecular FormulaC193H230F8N40O49P8S8
Molecular Weight4550.51 g/mol
Exact Mass4547.23
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate
SMILESC=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C(C)(C)C)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C2CCC2)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccccc2)cc1F
InChIInChI=1S/C27H31FN5O7PS.2C26H29FN5O6PS.C25H27FN5O6PS.C23H29FN5O6PS.C23H31FN5O6PS.C22H27FN5O6PS.C21H27FN5O6PS/c1-17-4-6-19(12-21(17)28)14-40-41(36,39-10-11-42-26(35)20-7-5-18(2)22(13-20)37-3)16-38-9-8-33-15-30-23-24(33)31-27(29)32-25(23)34;2*1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;1-17-7-8-18(13-20(17)26)14-37-38(34,36-11-12-39-24(33)19-5-3-2-4-6-19)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-15-5-6-16(11-18(15)24)12-35-36(32,34-9-10-37-22(31)17-3-2-4-17)14-33-8-7-29-13-26-19-20(29)27-23(25)28-21(19)30;1-15-5-6-16(11-17(15)24)12-35-36(32,34-9-10-37-21(31)23(2,3)4)14-33-8-7-29-13-26-18-19(29)27-22(25)28-20(18)30;1-3-4-18(29)36-10-9-33-35(31,34-12-16-6-5-15(2)17(23)11-16)14-32-8-7-28-13-25-19-20(28)26-22(24)27-21(19)30;1-3-17(28)35-9-8-32-34(30,33-11-15-5-4-14(2)16(22)10-15)13-31-7-6-27-12-24-18-19(27)25-21(23)26-20(18)29/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H3,29,31,32,34);2*3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);5-6,11,13,17H,2-4,7-10,12,14H2,1H3,(H3,25,27,28,30);5-6,11,13H,7-10,12,14H2,1-4H3,(H3,25,27,28,30);3,5-6,11,13H,1,4,7-10,12,14H2,2H3,(H3,24,26,27,30);4-5,10,12H,3,6-9,11,13H2,1-2H3,(H3,23,25,26,29)
InChIKeyAFINZSYNBJQRAU-UHFFFAOYSA-N
XLogP31.50
TPSA1220.59 Ų
H-Bond Donors16
H-Bond Acceptors89
Rotatable Bonds105
Heavy Atoms306
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004550.51
LogP ≤ 531.50
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1089

Analyze S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate (CID 157097135) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate is C=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C(C)(C)C)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C2CCC2)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccccc2)cc1F.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate?
The InChIKey is AFINZSYNBJQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN5O7PS.2C26H29FN5O6PS.C25H27FN5O6PS.C23H29FN5O6PS.C23H31FN5O6PS.C22H27FN5O6PS.C21H27FN5O6PS/c1-17-4-6-19(12-21(17)28)14-40-41(36,39-10-11-42-26(35)20-7-5-18(2)22(13-20)37-3)16-38-9-8-33-15-30-23-24(33)31-27(29)32-25(23)34;2*1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;1-17-7-8-18(13-20(17)26)14-37-38(34,36-11-12-39-24(33)19-5-3-2-4-6-19)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-15-5-6-16(11-18(15)24)12-35-36(32,34-9-10-37-22(31)17-3-2-4-17)14-33-8-7-29-13-26-19-20(29)27-23(25)28-21(19)30;1-15-5-6-16(11-17(15)24)12-35-36(32,34-9-10-37-21(31)23(2,3)4)14-33-8-7-29-13-26-18-19(29)27-22(25)28-20(18)30;1-3-4-18(29)36-10-9-33-35(31,34-12-16-6-5-15(2)17(23)11-16)14-32-8-7-28-13-25-19-20(28)26-22(24)27-21(19)30;1-3-17(28)35-9-8-32-34(30,33-11-15-5-4-14(2)16(22)10-15)13-31-7-6-27-12-24-18-19(27)25-21(23)26-20(18)29/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H3,29,31,32,34);2*3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);5-6,11,13,17H,2-4,7-10,12,14H2,1H3,(H3,25,27,28,30);5-6,11,13H,7-10,12,14H2,1-4H3,(H3,25,27,28,30);3,5-6,11,13H,1,4,7-10,12,14H2,2H3,(H3,24,26,27,30);4-5,10,12H,3,6-9,11,13H2,1-2H3,(H3,23,25,26,29).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate has a molecular weight of 4550.51 g/mol, XLogP of 31.50, 105 rotatable bonds, 16 hydrogen bond donors, and 89 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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate);S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate is sourced from PubChem (CID 157097135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).