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

C₂₃H₃₃ClN₇O₁₂PS — CID 171460521

About [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid

[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid (PubChem CID 171460521) has the molecular formula C₂₃H₃₃ClN₇O₁₂PS and a molecular weight of 698.05 g/mol. Its IUPAC name is [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid
• PubChem CID: 171460521
• Molecular Formula: C₂₃H₃₃ClN₇O₁₂PS
• Molecular Weight: 698.05 g/mol
• Exact Mass: 697.13
• IUPAC Name: [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid
• SMILES: COC[C@@](OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)NS(=O)(=O)N1CCCC1=O)P(=O)(O)O
• InChI: InChI=1S/C23H33ClN7O12PS/c1-41-11-23(44(36,37)38,21(35)29-45(39,40)30-8-4-7-15(30)32)42-10-14-16(33)17(34)20(43-14)31-19-13(9-25-31)18(27-22(24)28-19)26-12-5-2-3-6-12/h9,12,14,16-17,20,33-34H,2-8,10-11H2,1H3,(H,29,35)(H,26,27,28)(H2,36,37,38)/t14-,16-,17-,20-,23+/m1/s1
• InChIKey: AZFAJMVMZULBQT-KPATZDDRSA-N
• XLogP: -1.03
• TPSA: 264.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.05
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid?

The IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid (CID 171460521) is [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid.

What is the SMILES notation for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid?

The canonical SMILES for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid is COC[C@@](OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)NS(=O)(=O)N1CCCC1=O)P(=O)(O)O.

What is the InChIKey of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid?

The InChIKey is AZFAJMVMZULBQT-KPATZDDRSA-N. The full InChI is InChI=1S/C23H33ClN7O12PS/c1-41-11-23(44(36,37)38,21(35)29-45(39,40)30-8-4-7-15(30)32)42-10-14-16(33)17(34)20(43-14)31-19-13(9-25-31)18(27-22(24)28-19)26-12-5-2-3-6-12/h9,12,14,16-17,20,33-34H,2-8,10-11H2,1H3,(H,29,35)(H,26,27,28)(H2,36,37,38)/t14-,16-,17-,20-,23+/m1/s1.

What are the key properties of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid?

[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid has a molecular weight of 698.05 g/mol, XLogP of -1.03, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-1-oxo-1-[(2-oxopyrrolidin-1-yl)sulfonylamino]propan-2-yl]phosphonic acid is sourced from PubChem (CID 171460521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171460521 — identifiers, structure, computed properties (public domain)

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