[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H23ClF3N5O9P2 — CID 155657027

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155657027) has the molecular formula C20H23ClF3N5O9P2 and a molecular weight of 631.83 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155657027
• Molecular Formula: C20H23ClF3N5O9P2
• Molecular Weight: 631.83 g/mol
• Exact Mass: 631.06
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@H](Cc4ccccc4)C(F)(F)F)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H23ClF3N5O9P2/c21-19-27-16(26-13(20(22,23)24)6-10-4-2-1-3-5-10)11-7-25-29(17(11)28-19)18-15(31)14(30)12(38-18)8-37-40(35,36)9-39(32,33)34/h1-5,7,12-15,18,30-31H,6,8-9H2,(H,35,36)(H,26,27,28)(H2,32,33,34)/t12-,13-,14-,15-,18-/m1/s1
• InChIKey: KCWAHVLHYZXCGV-VFCJXBEMSA-N
• XLogP: 2.02
• TPSA: 209.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.83
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155657027) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@H](Cc4ccccc4)C(F)(F)F)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is KCWAHVLHYZXCGV-VFCJXBEMSA-N. The full InChI is InChI=1S/C20H23ClF3N5O9P2/c21-19-27-16(26-13(20(22,23)24)6-10-4-2-1-3-5-10)11-7-25-29(17(11)28-19)18-15(31)14(30)12(38-18)8-37-40(35,36)9-39(32,33)34/h1-5,7,12-15,18,30-31H,6,8-9H2,(H,35,36)(H,26,27,28)(H2,32,33,34)/t12-,13-,14-,15-,18-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 631.83 g/mol, XLogP of 2.02, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155657027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).