[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

C23H28ClFN5O6P — CID 153359164

IUPAC[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
SMILESO=P(O)(O)C(Cc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C23H28ClFN5O6P/c24-23-28-20(27-14-8-4-5-9-14)15-11-26-30(21(15)29-23)22-18(25)19(31)16(36-22)12-35-17(37(32,33)34)10-13-6-2-1-3-7-13/h1-3,6-7,11,14,16-19,22,31H,4-5,8-10,12H2,(H,27,28,29)(H2,32,33,34)/t16-,17?,18+,19-,22-/m1/s1
InChIKeyPJNXIOXEJNXFGX-ALJCFLIJSA-N
MW555.93 g/mol
LogP3.19
Rot. Bonds9

About [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (PubChem CID 153359164) has the molecular formula C23H28ClFN5O6P and a molecular weight of 555.93 g/mol. Its IUPAC name is [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
PubChem CID153359164
Molecular FormulaC23H28ClFN5O6P
Molecular Weight555.93 g/mol
Exact Mass555.14
IUPAC Name[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
SMILESO=P(O)(O)C(Cc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C23H28ClFN5O6P/c24-23-28-20(27-14-8-4-5-9-14)15-11-26-30(21(15)29-23)22-18(25)19(31)16(36-22)12-35-17(37(32,33)34)10-13-6-2-1-3-7-13/h1-3,6-7,11,14,16-19,22,31H,4-5,8-10,12H2,(H,27,28,29)(H2,32,33,34)/t16-,17?,18+,19-,22-/m1/s1
InChIKeyPJNXIOXEJNXFGX-ALJCFLIJSA-N
XLogP3.19
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The IUPAC name of [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (CID 153359164) is [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is O=P(O)(O)C(Cc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The InChIKey is PJNXIOXEJNXFGX-ALJCFLIJSA-N. The full InChI is InChI=1S/C23H28ClFN5O6P/c24-23-28-20(27-14-8-4-5-9-14)15-11-26-30(21(15)29-23)22-18(25)19(31)16(36-22)12-35-17(37(32,33)34)10-13-6-2-1-3-7-13/h1-3,6-7,11,14,16-19,22,31H,4-5,8-10,12H2,(H,27,28,29)(H2,32,33,34)/t16-,17?,18+,19-,22-/m1/s1.
What are the key properties of [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
[1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid has a molecular weight of 555.93 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 153359164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).