[(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C59H95ClF3N8O24P — CID 174163325

IUPAC[(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESN/C(=C\N(N)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C59H95ClF3N8O24P/c60-58-67-55(47-37-66-71(56(47)68-58)57-53(74)52(73)50(94-57)40-92-43-96(75,76)77)69-41-59(42-69)4-1-46(2-5-59)93-34-33-90-30-29-88-27-28-89-31-32-91-39-45(64)38-70(65)6-8-79-10-12-81-14-16-83-18-20-85-22-24-87-26-25-86-23-21-84-19-17-82-15-13-80-11-9-78-7-3-51(72)95-54-48(62)35-44(61)36-49(54)63/h35-38,46,50,52-53,57,73-74H,1-34,39-43,64-65H2,(H2,75,76,77)/b45-38-/t50-,52-,53-,57-/m1/s1
InChIKeyQMVJVGKPONGXOK-ORHRMTKOSA-N
MW1423.86 g/mol
LogP1.64
Rot. Bonds56

About [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 174163325) has the molecular formula C59H95ClF3N8O24P and a molecular weight of 1423.86 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID174163325
Molecular FormulaC59H95ClF3N8O24P
Molecular Weight1423.86 g/mol
Exact Mass1422.58
IUPAC Name[(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESN/C(=C\N(N)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C59H95ClF3N8O24P/c60-58-67-55(47-37-66-71(56(47)68-58)57-53(74)52(73)50(94-57)40-92-43-96(75,76)77)69-41-59(42-69)4-1-46(2-5-59)93-34-33-90-30-29-88-27-28-89-31-32-91-39-45(64)38-70(65)6-8-79-10-12-81-14-16-83-18-20-85-22-24-87-26-25-86-23-21-84-19-17-82-15-13-80-11-9-78-7-3-51(72)95-54-48(62)35-44(61)36-49(54)63/h35-38,46,50,52-53,57,73-74H,1-34,39-43,64-65H2,(H2,75,76,77)/b45-38-/t50-,52-,53-,57-/m1/s1
InChIKeyQMVJVGKPONGXOK-ORHRMTKOSA-N
XLogP1.64
TPSA383.32 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds56
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.86
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 176955394
[(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 176955497
(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170719092
[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 174163585
[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 170719337
[(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 170719461
[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-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]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 170719486
[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 161188518
[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 170719346
[(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 170719194
[[(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
[[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 174163325) is [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is N/C(=C\N(N)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOC1CCC2(CC1)CN(c1nc(Cl)nc3c1cnn3[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)C2.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is QMVJVGKPONGXOK-ORHRMTKOSA-N. The full InChI is InChI=1S/C59H95ClF3N8O24P/c60-58-67-55(47-37-66-71(56(47)68-58)57-53(74)52(73)50(94-57)40-92-43-96(75,76)77)69-41-59(42-69)4-1-46(2-5-59)93-34-33-90-30-29-88-27-28-89-31-32-91-39-45(64)38-70(65)6-8-79-10-12-81-14-16-83-18-20-85-22-24-87-26-25-86-23-21-84-19-17-82-15-13-80-11-9-78-7-3-51(72)95-54-48(62)35-44(61)36-49(54)63/h35-38,46,50,52-53,57,73-74H,1-34,39-43,64-65H2,(H2,75,76,77)/b45-38-/t50-,52-,53-,57-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 1423.86 g/mol, XLogP of 1.64, 56 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-[7-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 174163325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).