[[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C47H63Cl2F3N8O19P2 — CID 170718980

IUPAC[[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1nc(N(CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)Cc2ccc(Cl)c(Cl)c2)c2cnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C47H63Cl2F3N8O19P2/c1-31-54-45(35-25-53-60(46(35)55-31)47-43(63)42(62)40(78-47)29-77-81(67,68)30-80(64,65)66)58(26-32-2-3-36(48)37(49)22-32)5-8-70-11-14-73-18-19-75-20-21-76-28-34-27-59(57-56-34)6-9-71-12-15-74-17-16-72-13-10-69-7-4-41(61)79-44-38(51)23-33(50)24-39(44)52/h2-3,22-25,27,40,42-43,47,62-63H,4-21,26,28-30H2,1H3,(H,67,68)(H2,64,65,66)/t40-,42-,43-,47-/m1/s1
InChIKeyJXWNBMKPCHYUKG-NAFPVWBESA-N
MW1233.91 g/mol
LogP3.74
Rot. Bonds39

About [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170718980) has the molecular formula C47H63Cl2F3N8O19P2 and a molecular weight of 1233.91 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID170718980
Molecular FormulaC47H63Cl2F3N8O19P2
Molecular Weight1233.91 g/mol
Exact Mass1232.30
IUPAC Name[[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1nc(N(CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)Cc2ccc(Cl)c(Cl)c2)c2cnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C47H63Cl2F3N8O19P2/c1-31-54-45(35-25-53-60(46(35)55-31)47-43(63)42(62)40(78-47)29-77-81(67,68)30-80(64,65)66)58(26-32-2-3-36(48)37(49)22-32)5-8-70-11-14-73-18-19-75-20-21-76-28-34-27-59(57-56-34)6-9-71-12-15-74-17-16-72-13-10-69-7-4-41(61)79-44-38(51)23-33(50)24-39(44)52/h2-3,22-25,27,40,42-43,47,62-63H,4-21,26,28-30H2,1H3,(H,67,68)(H2,64,65,66)/t40-,42-,43-,47-/m1/s1
InChIKeyJXWNBMKPCHYUKG-NAFPVWBESA-N
XLogP3.74
TPSA331.44 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.91
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170718980) is [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1nc(N(CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)Cc2ccc(Cl)c(Cl)c2)c2cnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is JXWNBMKPCHYUKG-NAFPVWBESA-N. The full InChI is InChI=1S/C47H63Cl2F3N8O19P2/c1-31-54-45(35-25-53-60(46(35)55-31)47-43(63)42(62)40(78-47)29-77-81(67,68)30-80(64,65)66)58(26-32-2-3-36(48)37(49)22-32)5-8-70-11-14-73-18-19-75-20-21-76-28-34-27-59(57-56-34)6-9-71-12-15-74-17-16-72-13-10-69-7-4-41(61)79-44-38(51)23-33(50)24-39(44)52/h2-3,22-25,27,40,42-43,47,62-63H,4-21,26,28-30H2,1H3,(H,67,68)(H2,64,65,66)/t40-,42-,43-,47-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1233.91 g/mol, XLogP of 3.74, 39 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[4-[(3,4-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170718980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).