[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C48H64Cl2F3N9O20P2 — CID 170719006

IUPAC[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=C(C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(Cl)c1)NCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1
InChIInChI=1S/C48H64Cl2F3N9O20P2/c49-32-3-1-2-31(22-32)38(56-45-35-26-55-62(46(35)58-48(50)57-45)47-43(66)42(65)39(81-47)29-80-84(70,71)30-83(67,68)69)25-40(63)54-5-8-73-11-14-76-18-19-78-20-21-79-28-34-27-61(60-59-34)6-9-74-12-15-77-17-16-75-13-10-72-7-4-41(64)82-44-36(52)23-33(51)24-37(44)53/h1-3,22-24,26-27,38-39,42-43,47,65-66H,4-21,25,28-30H2,(H,54,63)(H,70,71)(H,56,57,58)(H2,67,68,69)/t38-,39-,42-,43-,47-/m1/s1
InChIKeyBXUWIYMWRFQYSS-HFKSEUISSA-N
MW1276.93 g/mol
LogP3.09
Rot. Bonds41

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170719006) has the molecular formula C48H64Cl2F3N9O20P2 and a molecular weight of 1276.93 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID170719006
Molecular FormulaC48H64Cl2F3N9O20P2
Molecular Weight1276.93 g/mol
Exact Mass1275.31
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=C(C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(Cl)c1)NCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1
InChIInChI=1S/C48H64Cl2F3N9O20P2/c49-32-3-1-2-31(22-32)38(56-45-35-26-55-62(46(35)58-48(50)57-45)47-43(66)42(65)39(81-47)29-80-84(70,71)30-83(67,68)69)25-40(63)54-5-8-73-11-14-76-18-19-78-20-21-79-28-34-27-61(60-59-34)6-9-74-12-15-77-17-16-75-13-10-72-7-4-41(64)82-44-36(52)23-33(51)24-37(44)53/h1-3,22-24,26-27,38-39,42-43,47,65-66H,4-21,25,28-30H2,(H,54,63)(H,70,71)(H,56,57,58)(H2,67,68,69)/t38-,39-,42-,43-,47-/m1/s1
InChIKeyBXUWIYMWRFQYSS-HFKSEUISSA-N
XLogP3.09
TPSA369.33 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.93
LogP ≤ 53.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-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-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170719006) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=C(C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(Cl)c1)NCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is BXUWIYMWRFQYSS-HFKSEUISSA-N. The full InChI is InChI=1S/C48H64Cl2F3N9O20P2/c49-32-3-1-2-31(22-32)38(56-45-35-26-55-62(46(35)58-48(50)57-45)47-43(66)42(65)39(81-47)29-80-84(70,71)30-83(67,68)69)25-40(63)54-5-8-73-11-14-76-18-19-78-20-21-79-28-34-27-61(60-59-34)6-9-74-12-15-77-17-16-75-13-10-72-7-4-41(64)82-44-36(52)23-33(51)24-37(44)53/h1-3,22-24,26-27,38-39,42-43,47,65-66H,4-21,25,28-30H2,(H,54,63)(H,70,71)(H,56,57,58)(H2,67,68,69)/t38-,39-,42-,43-,47-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1276.93 g/mol, XLogP of 3.09, 41 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(3-chlorophenyl)-3-oxo-3-[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]ethylamino]propyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170719006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).