[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

C21H26ClFN5O9P — CID 148505807

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESC[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C21H26ClFN5O9P/c1-10(11-2-4-12(23)5-3-11)25-17-13-6-24-28(18(13)27-20(22)26-17)19-16(32)15(31)14(37-19)7-36-21(8-29,9-30)38(33,34)35/h2-6,10,14-16,19,29-32H,7-9H2,1H3,(H,25,26,27)(H2,33,34,35)/t10-,14-,15-,16-,19-/m1/s1
InChIKeyMLNYWHCSJVCYST-XOQFURIUSA-N
MW577.89 g/mol
LogP0.29
Rot. Bonds10

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (PubChem CID 148505807) has the molecular formula C21H26ClFN5O9P and a molecular weight of 577.89 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
PubChem CID148505807
Molecular FormulaC21H26ClFN5O9P
Molecular Weight577.89 g/mol
Exact Mass577.11
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESC[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(CO)(CO)P(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C21H26ClFN5O9P/c1-10(11-2-4-12(23)5-3-11)25-17-13-6-24-28(18(13)27-20(22)26-17)19-16(32)15(31)14(37-19)7-36-21(8-29,9-30)38(33,34)35/h2-6,10,14-16,19,29-32H,7-9H2,1H3,(H,25,26,27)(H2,33,34,35)/t10-,14-,15-,16-,19-/m1/s1
InChIKeyMLNYWHCSJVCYST-XOQFURIUSA-N
XLogP0.29
TPSA212.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 50.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-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-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 148505807) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(CO)(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-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The InChIKey is MLNYWHCSJVCYST-XOQFURIUSA-N. The full InChI is InChI=1S/C21H26ClFN5O9P/c1-10(11-2-4-12(23)5-3-11)25-17-13-6-24-28(18(13)27-20(22)26-17)19-16(32)15(31)14(37-19)7-36-21(8-29,9-30)38(33,34)35/h2-6,10,14-16,19,29-32H,7-9H2,1H3,(H,25,26,27)(H2,33,34,35)/t10-,14-,15-,16-,19-/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid has a molecular weight of 577.89 g/mol, XLogP of 0.29, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 148505807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).