[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H23ClF5N5O9P2S — CID 164776447

About [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164776447) has the molecular formula C19H23ClF5N5O9P2S and a molecular weight of 689.88 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 164776447
• Molecular Formula: C19H23ClF5N5O9P2S
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.03
• IUPAC Name: [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)[C@@H]1O)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C19H23ClF5N5O9P2S/c1-9(10-2-4-11(5-3-10)42(21,22,23,24)25)27-16-12-6-26-30(17(12)29-19(20)28-16)18-15(32)14(31)13(39-18)7-38-41(36,37)8-40(33,34)35/h2-6,9,13-15,18,31-32H,7-8H2,1H3,(H,36,37)(H,27,28,29)(H2,33,34,35)/t9-,13+,14?,15-,18+/m0/s1
• InChIKey: MBRCZOSHFLNWDP-QBYACZKKSA-N
• XLogP: 4.27
• TPSA: 209.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	4.27
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,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164776447) is [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)[C@@H]1O)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is MBRCZOSHFLNWDP-QBYACZKKSA-N. The full InChI is InChI=1S/C19H23ClF5N5O9P2S/c1-9(10-2-4-11(5-3-10)42(21,22,23,24)25)27-16-12-6-26-30(17(12)29-19(20)28-16)18-15(32)14(31)13(39-18)7-38-41(36,37)8-40(33,34)35/h2-6,9,13-15,18,31-32H,7-8H2,1H3,(H,36,37)(H,27,28,29)(H2,33,34,35)/t9-,13+,14?,15-,18+/m0/s1.

What are the key properties of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 689.88 g/mol, XLogP of 4.27, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164776447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).