[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid

C45H61Cl2FN10O20P2 — CID 152817313

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid
SMILESCOCCOCC(COCCOO[C@H]1[C@@H](O)[C@H](n2ncc3c(N[C@@H]4CCc5cc(F)ccc54)nc(Cl)nc32)O[C@@H]1COC(CO)(CO)P(=O)(O)O)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C45H61Cl2FN10O20P2/c1-70-10-11-71-21-45(80(67,68)69,74-17-30-32(61)33(62)40(76-30)57-38-27(15-49-57)36(53-42(46)55-38)51-25-4-2-3-5-25)22-72-12-13-75-78-35-31(18-73-44(19-59,20-60)79(64,65)66)77-41(34(35)63)58-39-28(16-50-58)37(54-43(47)56-39)52-29-9-6-23-14-24(48)7-8-26(23)29/h7-8,14-16,25,29-35,40-41,59-63H,2-6,9-13,17-22H2,1H3,(H,51,53,55)(H,52,54,56)(H2,64,65,66)(H2,67,68,69)/t29-,30-,31-,32-,33-,34-,35-,40-,41-,45?/m1/s1
InChIKeySSSOXSRFEKOYPK-NLRAVPJHSA-N
MW1213.88 g/mol
LogP1.21
Rot. Bonds28

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid (PubChem CID 152817313) has the molecular formula C45H61Cl2FN10O20P2 and a molecular weight of 1213.88 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid
PubChem CID152817313
Molecular FormulaC45H61Cl2FN10O20P2
Molecular Weight1213.88 g/mol
Exact Mass1212.29
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid
SMILESCOCCOCC(COCCOO[C@H]1[C@@H](O)[C@H](n2ncc3c(N[C@@H]4CCc5cc(F)ccc54)nc(Cl)nc32)O[C@@H]1COC(CO)(CO)P(=O)(O)O)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C45H61Cl2FN10O20P2/c1-70-10-11-71-21-45(80(67,68)69,74-17-30-32(61)33(62)40(76-30)57-38-27(15-49-57)36(53-42(46)55-38)51-25-4-2-3-5-25)22-72-12-13-75-78-35-31(18-73-44(19-59,20-60)79(64,65)66)77-41(34(35)63)58-39-28(16-50-58)37(54-43(47)56-39)52-29-9-6-23-14-24(48)7-8-26(23)29/h7-8,14-16,25,29-35,40-41,59-63H,2-6,9-13,17-22H2,1H3,(H,51,53,55)(H,52,54,56)(H2,64,65,66)(H2,67,68,69)/t29-,30-,31-,32-,33-,34-,35-,40-,41-,45?/m1/s1
InChIKeySSSOXSRFEKOYPK-NLRAVPJHSA-N
XLogP1.21
TPSA410.54 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.88
LogP ≤ 51.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205881
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205980
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206014
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206198
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130423760
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 162656248
[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206164
[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206273
((R)-2-(((2R,3S,4R,5R)-5-(6-chloro-4-(((R)-6-fluoro-2,3-dihydro-1H-inden-1-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)-1-hydroxypropan-2-yl)phosphonic acid
CID 146689182
US11377469, Example 29
CID 146714728
rac-(2-(((2R,3S,4R,5R)-5-(6-chloro-4-(((S)-1-(4-fluorophenyl)ethyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)-1-hydroxypropane-2-yl)phosphonic acid
CID 147500488
rac-(2-(((2R,3S,4R,5R)-5-(6-chloro-4-(((R)-1-(4-fluorophenyl)ethyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)-1,3-dihydroxypropan-2-yl)phosphonic acid
CID 148505807

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid (CID 152817313) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid is COCCOCC(COCCOO[C@H]1[C@@H](O)[C@H](n2ncc3c(N[C@@H]4CCc5cc(F)ccc54)nc(Cl)nc32)O[C@@H]1COC(CO)(CO)P(=O)(O)O)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid?
The InChIKey is SSSOXSRFEKOYPK-NLRAVPJHSA-N. The full InChI is InChI=1S/C45H61Cl2FN10O20P2/c1-70-10-11-71-21-45(80(67,68)69,74-17-30-32(61)33(62)40(76-30)57-38-27(15-49-57)36(53-42(46)55-38)51-25-4-2-3-5-25)22-72-12-13-75-78-35-31(18-73-44(19-59,20-60)79(64,65)66)77-41(34(35)63)58-39-28(16-50-58)37(54-43(47)56-39)52-29-9-6-23-14-24(48)7-8-26(23)29/h7-8,14-16,25,29-35,40-41,59-63H,2-6,9-13,17-22H2,1H3,(H,51,53,55)(H,52,54,56)(H2,64,65,66)(H2,67,68,69)/t29-,30-,31-,32-,33-,34-,35-,40-,41-,45?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid has a molecular weight of 1213.88 g/mol, XLogP of 1.21, 28 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[2-[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-[(1,3-dihydroxy-2-phosphonopropan-2-yl)oxymethyl]-4-hydroxyoxolan-3-yl]peroxyethoxy]-3-(2-methoxyethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 152817313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).