2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol

C83H107Cl3N15O17P3S6 — CID 167693220

IUPAC2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol
SMILESCCCSSCCO.COc1ccc(C(Nc2nc(Cl)c3ncn(CCOCP(=O)(O)O)c3n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc(Cl)c3ncn(CCOCP(=O)(OC(C)C)OC(C)C)c3n2)(c2ccccc2)c2ccccc2)cc1.NC1=NC(Cl)c2ncn(CCOCP(=O)(OCCS(=S)CCO)OCCS(=S)CCO)c2N1
InChIInChI=1S/C34H39ClN5O5P.C28H27ClN5O5P.C16H29ClN5O6PS4.C5H12OS2/c1-24(2)44-46(41,45-25(3)4)23-43-21-20-40-22-36-30-31(35)37-33(38-32(30)40)39-34(26-12-8-6-9-13-26,27-14-10-7-11-15-27)28-16-18-29(42-5)19-17-28;1-38-23-14-12-22(13-15-23)28(20-8-4-2-5-9-20,21-10-6-3-7-11-21)33-27-31-25(29)24-26(32-27)34(18-30-24)16-17-39-19-40(35,36)37;17-14-13-15(21-16(18)20-14)22(11-19-13)1-4-26-12-29(25,27-5-9-32(30)7-2-23)28-6-10-33(31)8-3-24;1-2-4-7-8-5-3-6/h6-19,22,24-25H,20-21,23H2,1-5H3,(H,37,38,39);2-15,18H,16-17,19H2,1H3,(H,31,32,33)(H2,35,36,37);11,14,23-24H,1-10,12H2,(H3,18,20,21);6H,2-5H2,1H3
InChIKeyXGLSKVXPPMBWJS-UHFFFAOYSA-N
MW1978.54 g/mol
LogP14.93
Rot. Bonds48

About 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol

2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol (PubChem CID 167693220) has the molecular formula C83H107Cl3N15O17P3S6 and a molecular weight of 1978.54 g/mol. Its IUPAC name is 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol.

Molecular Properties

Compound Name2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol
PubChem CID167693220
Molecular FormulaC83H107Cl3N15O17P3S6
Molecular Weight1978.54 g/mol
Exact Mass1975.46
IUPAC Name2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol
SMILESCCCSSCCO.COc1ccc(C(Nc2nc(Cl)c3ncn(CCOCP(=O)(O)O)c3n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc(Cl)c3ncn(CCOCP(=O)(OC(C)C)OC(C)C)c3n2)(c2ccccc2)c2ccccc2)cc1.NC1=NC(Cl)c2ncn(CCOCP(=O)(OCCS(=S)CCO)OCCS(=S)CCO)c2N1
InChIInChI=1S/C34H39ClN5O5P.C28H27ClN5O5P.C16H29ClN5O6PS4.C5H12OS2/c1-24(2)44-46(41,45-25(3)4)23-43-21-20-40-22-36-30-31(35)37-33(38-32(30)40)39-34(26-12-8-6-9-13-26,27-14-10-7-11-15-27)28-16-18-29(42-5)19-17-28;1-38-23-14-12-22(13-15-23)28(20-8-4-2-5-9-20,21-10-6-3-7-11-21)33-27-31-25(29)24-26(32-27)34(18-30-24)16-17-39-19-40(35,36)37;17-14-13-15(21-16(18)20-14)22(11-19-13)1-4-26-12-29(25,27-5-9-32(30)7-2-23)28-6-10-33(31)8-3-24;1-2-4-7-8-5-3-6/h6-19,22,24-25H,20-21,23H2,1-5H3,(H,37,38,39);2-15,18H,16-17,19H2,1H3,(H,31,32,33)(H2,35,36,37);11,14,23-24H,1-10,12H2,(H3,18,20,21);6H,2-5H2,1H3
InChIKeyXGLSKVXPPMBWJS-UHFFFAOYSA-N
XLogP14.93
TPSA414.92 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.54
LogP ≤ 514.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol?
The IUPAC name of 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol (CID 167693220) is 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol.
What is the SMILES notation for 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol?
The canonical SMILES for 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol is CCCSSCCO.COc1ccc(C(Nc2nc(Cl)c3ncn(CCOCP(=O)(O)O)c3n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc(Cl)c3ncn(CCOCP(=O)(OC(C)C)OC(C)C)c3n2)(c2ccccc2)c2ccccc2)cc1.NC1=NC(Cl)c2ncn(CCOCP(=O)(OCCS(=S)CCO)OCCS(=S)CCO)c2N1.
What is the InChIKey of 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol?
The InChIKey is XGLSKVXPPMBWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN5O5P.C28H27ClN5O5P.C16H29ClN5O6PS4.C5H12OS2/c1-24(2)44-46(41,45-25(3)4)23-43-21-20-40-22-36-30-31(35)37-33(38-32(30)40)39-34(26-12-8-6-9-13-26,27-14-10-7-11-15-27)28-16-18-29(42-5)19-17-28;1-38-23-14-12-22(13-15-23)28(20-8-4-2-5-9-20,21-10-6-3-7-11-21)33-27-31-25(29)24-26(32-27)34(18-30-24)16-17-39-19-40(35,36)37;17-14-13-15(21-16(18)20-14)22(11-19-13)1-4-26-12-29(25,27-5-9-32(30)7-2-23)28-6-10-33(31)8-3-24;1-2-4-7-8-5-3-6/h6-19,22,24-25H,20-21,23H2,1-5H3,(H,37,38,39);2-15,18H,16-17,19H2,1H3,(H,31,32,33)(H2,35,36,37);11,14,23-24H,1-10,12H2,(H3,18,20,21);6H,2-5H2,1H3.
What are the key properties of 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol?
2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol has a molecular weight of 1978.54 g/mol, XLogP of 14.93, 48 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-amino-6-chloro-3,6-dihydropurin-9-yl)ethoxymethyl-[2-(2-hydroxyethylsulfinothioyl)ethoxy]phosphoryl]oxyethylsulfinothioyl]ethanol;6-chloro-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;2-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]ethoxymethylphosphonic acid;2-(propyldisulfanyl)ethanol is sourced from PubChem (CID 167693220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).