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

C19H21ClF3N5O10P2 — CID 155444398

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

[[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444398) has the molecular formula C19H21ClF3N5O10P2 and a molecular weight of 633.80 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155444398
• Molecular Formula: C19H21ClF3N5O10P2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.04
• IUPAC Name: [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@H](c4ccccc4)C(F)(F)F)nc(Cl)nc32)[C@H](O)C1(O)O
• InChI: InChI=1S/C19H21ClF3N5O10P2/c20-17-26-14(25-12(19(21,22)23)9-4-2-1-3-5-9)10-6-24-28(15(10)27-17)16-13(29)18(30,31)11(38-16)7-37-40(35,36)8-39(32,33)34/h1-6,11-13,16,29-31H,7-8H2,(H,35,36)(H,25,26,27)(H2,32,33,34)/t11-,12-,13+,16-/m1/s1
• InChIKey: JSAUFAGRIRJSGG-NFFDBFGFSA-N
• XLogP: 1.47
• TPSA: 229.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155444398) is [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@H](c4ccccc4)C(F)(F)F)nc(Cl)nc32)[C@H](O)C1(O)O.

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

The InChIKey is JSAUFAGRIRJSGG-NFFDBFGFSA-N. The full InChI is InChI=1S/C19H21ClF3N5O10P2/c20-17-26-14(25-12(19(21,22)23)9-4-2-1-3-5-9)10-6-24-28(15(10)27-17)16-13(29)18(30,31)11(38-16)7-37-40(35,36)8-39(32,33)34/h1-6,11-13,16,29-31H,7-8H2,(H,35,36)(H,25,26,27)(H2,32,33,34)/t11-,12-,13+,16-/m1/s1.

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

[[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 633.80 g/mol, XLogP of 1.47, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[6-chloro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).