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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate

C94H108F4N20O24P4S4 — CID 157054313

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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate
SMILESC=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.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)c2ccccc2)cc1F.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)C2CCC2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C26H29FN5O6PS.C25H27FN5O6PS.C22H27FN5O6PS.C21H25FN5O6PS/c1-17-3-7-20(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;23-17-6-1-3-15(11-17)12-34-35(31,33-9-10-36-21(30)16-4-2-5-16)14-32-8-7-28-13-25-18-19(28)26-22(24)27-20(18)29;1-2-4-17(28)35-10-9-32-34(30,33-12-15-5-3-6-16(22)11-15)14-31-8-7-27-13-24-18-19(27)25-21(23)26-20(18)29/h3-8,13,15H,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);1,3,6,11,13,16H,2,4-5,7-10,12,14H2,(H3,24,26,27,29);2-3,5-6,11,13H,1,4,7-10,12,14H2,(H3,23,25,26,29)
InChIKeyAAOLSSBIPZQFRD-UHFFFAOYSA-N
MW2230.17 g/mol
LogP14.93
Rot. Bonds53

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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate

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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate (PubChem CID 157054313) has the molecular formula C94H108F4N20O24P4S4 and a molecular weight of 2230.17 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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate.

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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate
PubChem CID157054313
Molecular FormulaC94H108F4N20O24P4S4
Molecular Weight2230.17 g/mol
Exact Mass2228.56
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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate
SMILESC=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.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)c2ccccc2)cc1F.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)C2CCC2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C26H29FN5O6PS.C25H27FN5O6PS.C22H27FN5O6PS.C21H25FN5O6PS/c1-17-3-7-20(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;23-17-6-1-3-15(11-17)12-34-35(31,33-9-10-36-21(30)16-4-2-5-16)14-32-8-7-28-13-25-18-19(28)26-22(24)27-20(18)29;1-2-4-17(28)35-10-9-32-34(30,33-12-15-5-3-6-16(22)11-15)14-31-8-7-27-13-24-18-19(27)25-21(23)26-20(18)29/h3-8,13,15H,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);1,3,6,11,13,16H,2,4-5,7-10,12,14H2,(H3,24,26,27,29);2-3,5-6,11,13H,1,4,7-10,12,14H2,(H3,23,25,26,29)
InChIKeyAAOLSSBIPZQFRD-UHFFFAOYSA-N
XLogP14.93
TPSA605.68 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds53
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002230.17
LogP ≤ 514.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate 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-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014060
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145046095
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 160796838
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163758093
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
CID 157065786
CID 157097135
CID 157097135
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] propanethioate
CID 157108175
2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2lambda5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-isocyanobenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-methylbenzoyl)sulfanylethoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 157213461
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

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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate?
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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate (CID 157054313) 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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate.
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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate?
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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate is C=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.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)c2ccccc2)cc1F.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)C2CCC2)OCc2cccc(F)c2)c(=O)[nH]1.
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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate?
The InChIKey is AAOLSSBIPZQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O6PS.C25H27FN5O6PS.C22H27FN5O6PS.C21H25FN5O6PS/c1-17-3-7-20(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;23-17-6-1-3-15(11-17)12-34-35(31,33-9-10-36-21(30)16-4-2-5-16)14-32-8-7-28-13-25-18-19(28)26-22(24)27-20(18)29;1-2-4-17(28)35-10-9-32-34(30,33-12-15-5-3-6-16(22)11-15)14-31-8-7-27-13-24-18-19(27)25-21(23)26-20(18)29/h3-8,13,15H,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);1,3,6,11,13,16H,2,4-5,7-10,12,14H2,(H3,24,26,27,29);2-3,5-6,11,13H,1,4,7-10,12,14H2,(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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate?
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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate has a molecular weight of 2230.17 g/mol, XLogP of 14.93, 53 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-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] 4-methylbenzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate is sourced from PubChem (CID 157054313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).