S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate

C35H45ClN7O18P3S — CID 134612779

IUPACS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H45ClN7O18P3S/c1-35(2,29(46)32(47)39-12-11-25(44)38-13-14-65-34(48)21-5-9-23(10-6-21)56-15-20-3-7-22(36)8-4-20)17-58-64(54,55)61-63(52,53)57-16-24-28(60-62(49,50)51)27(45)33(59-24)43-19-42-26-30(37)40-18-41-31(26)43/h3-10,18-19,24,27-29,33,45-46H,11-17H2,1-2H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,27-,28-,29+,33+/m1/s1
InChIKeyIHFHTPGRCROVMT-AFMZTDTESA-N
MW1012.22 g/mol
LogP2.21
Rot. Bonds23

About S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate (PubChem CID 134612779) has the molecular formula C35H45ClN7O18P3S and a molecular weight of 1012.22 g/mol. Its IUPAC name is S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate
PubChem CID134612779
Molecular FormulaC35H45ClN7O18P3S
Molecular Weight1012.22 g/mol
Exact Mass1011.14
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H45ClN7O18P3S/c1-35(2,29(46)32(47)39-12-11-25(44)38-13-14-65-34(48)21-5-9-23(10-6-21)56-15-20-3-7-22(36)8-4-20)17-58-64(54,55)61-63(52,53)57-16-24-28(60-62(49,50)51)27(45)33(59-24)43-19-42-26-30(37)40-18-41-31(26)43/h3-10,18-19,24,27-29,33,45-46H,11-17H2,1-2H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,27-,28-,29+,33+/m1/s1
InChIKeyIHFHTPGRCROVMT-AFMZTDTESA-N
XLogP2.21
TPSA372.86 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.22
LogP ≤ 52.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate with MolForge

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Related Compounds

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methoxybenzenecarbothioate
CID 155488884
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-(diaminomethylideneamino)benzenecarbothioate
CID 155489169
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 170836249
S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
CID 6857822
S-[2-[3-[[(2R)-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
CID 25210474
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-(4-phosphonooxyphenyl)propanethioate
CID 155489467
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-aminoethanethioate
CID 57347343
acetic acid;S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
CID 155163012
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
CID 74
sodium;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;hydride
CID 172871782
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-hydroxyethanethioate
CID 3081959
S-[2-[3-[[4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
CID 56845709

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate?
The IUPAC name of S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate (CID 134612779) is S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate.
What is the SMILES notation for S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate?
The canonical SMILES for S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate?
The InChIKey is IHFHTPGRCROVMT-AFMZTDTESA-N. The full InChI is InChI=1S/C35H45ClN7O18P3S/c1-35(2,29(46)32(47)39-12-11-25(44)38-13-14-65-34(48)21-5-9-23(10-6-21)56-15-20-3-7-22(36)8-4-20)17-58-64(54,55)61-63(52,53)57-16-24-28(60-62(49,50)51)27(45)33(59-24)43-19-42-26-30(37)40-18-41-31(26)43/h3-10,18-19,24,27-29,33,45-46H,11-17H2,1-2H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,27-,28-,29+,33+/m1/s1.
What are the key properties of S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate?
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate has a molecular weight of 1012.22 g/mol, XLogP of 2.21, 23 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate is sourced from PubChem (CID 134612779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).