[2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid

C21H26ClFN5O8P — CID 147500488

IUPAC[2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(C)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C21H26ClFN5O8P/c1-10(11-3-5-12(23)6-4-11)25-17-13-7-24-28(18(13)27-20(22)26-17)19-16(31)15(30)14(36-19)8-35-21(2,9-29)37(32,33)34/h3-7,10,14-16,19,29-31H,8-9H2,1-2H3,(H,25,26,27)(H2,32,33,34)/t10-,14+,15+,16+,19+,21?/m0/s1
InChIKeyFHHWJHDTLQDPHK-WAQHHGSHSA-N
MW561.89 g/mol
LogP1.31
Rot. Bonds9

About [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid

[2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid (PubChem CID 147500488) has the molecular formula C21H26ClFN5O8P and a molecular weight of 561.89 g/mol. Its IUPAC name is [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid
PubChem CID147500488
Molecular FormulaC21H26ClFN5O8P
Molecular Weight561.89 g/mol
Exact Mass561.12
IUPAC Name[2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(C)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C21H26ClFN5O8P/c1-10(11-3-5-12(23)6-4-11)25-17-13-7-24-28(18(13)27-20(22)26-17)19-16(31)15(30)14(36-19)8-35-21(2,9-29)37(32,33)34/h3-7,10,14-16,19,29-31H,8-9H2,1-2H3,(H,25,26,27)(H2,32,33,34)/t10-,14+,15+,16+,19+,21?/m0/s1
InChIKeyFHHWJHDTLQDPHK-WAQHHGSHSA-N
XLogP1.31
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.89
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid (CID 147500488) is [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid is C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(C)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1.
What is the InChIKey of [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid?
The InChIKey is FHHWJHDTLQDPHK-WAQHHGSHSA-N. The full InChI is InChI=1S/C21H26ClFN5O8P/c1-10(11-3-5-12(23)6-4-11)25-17-13-7-24-28(18(13)27-20(22)26-17)19-16(31)15(30)14(36-19)8-35-21(2,9-29)37(32,33)34/h3-7,10,14-16,19,29-31H,8-9H2,1-2H3,(H,25,26,27)(H2,32,33,34)/t10-,14+,15+,16+,19+,21?/m0/s1.
What are the key properties of [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid?
[2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 561.89 g/mol, XLogP of 1.31, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(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]-1-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 147500488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).