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

C25H32ClFN5O9P — CID 153359011

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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(COCc1ccc(F)cc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32ClFN5O9P/c26-24-30-21(29-16-3-1-2-4-16)17-9-28-32(22(17)31-24)23-20(35)19(34)18(41-23)11-40-25(12-33,42(36,37)38)13-39-10-14-5-7-15(27)8-6-14/h5-9,16,18-20,23,33-35H,1-4,10-13H2,(H,29,30,31)(H2,36,37,38)/t18-,19-,20-,23-,25?/m1/s1
InChIKeyRLQJQMUXUAJULE-WTBASEOJSA-N
MW631.98 g/mol
LogP1.69
Rot. Bonds12

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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid (PubChem CID 153359011) has the molecular formula C25H32ClFN5O9P and a molecular weight of 631.98 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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid
PubChem CID153359011
Molecular FormulaC25H32ClFN5O9P
Molecular Weight631.98 g/mol
Exact Mass631.16
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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(COCc1ccc(F)cc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32ClFN5O9P/c26-24-30-21(29-16-3-1-2-4-16)17-9-28-32(22(17)31-24)23-20(35)19(34)18(41-23)11-40-25(12-33,42(36,37)38)13-39-10-14-5-7-15(27)8-6-14/h5-9,16,18-20,23,33-35H,1-4,10-13H2,(H,29,30,31)(H2,36,37,38)/t18-,19-,20-,23-,25?/m1/s1
InChIKeyRLQJQMUXUAJULE-WTBASEOJSA-N
XLogP1.69
TPSA201.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.98
LogP ≤ 51.69
H-Bond Donors ≤ 56
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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[(4-fluorophenyl)methoxy]-3-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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[(4-fluorophenyl)methoxy]-3-hydroxypropan-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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid (CID 153359011) 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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(COCc1ccc(F)cc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid?
The InChIKey is RLQJQMUXUAJULE-WTBASEOJSA-N. The full InChI is InChI=1S/C25H32ClFN5O9P/c26-24-30-21(29-16-3-1-2-4-16)17-9-28-32(22(17)31-24)23-20(35)19(34)18(41-23)11-40-25(12-33,42(36,37)38)13-39-10-14-5-7-15(27)8-6-14/h5-9,16,18-20,23,33-35H,1-4,10-13H2,(H,29,30,31)(H2,36,37,38)/t18-,19-,20-,23-,25?/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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-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-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 631.98 g/mol, XLogP of 1.69, 12 rotatable bonds, 6 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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[(4-fluorophenyl)methoxy]-3-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 153359011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).