[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid

C₂₁H₃₁ClN₅O₅P — CID 153359075

About [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid

[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid (PubChem CID 153359075) has the molecular formula C₂₁H₃₁ClN₅O₅P and a molecular weight of 499.94 g/mol. Its IUPAC name is [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid.

Molecular Properties

• Compound Name: [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid
• PubChem CID: 153359075
• Molecular Formula: C₂₁H₃₁ClN₅O₅P
• Molecular Weight: 499.94 g/mol
• Exact Mass: 499.18
• IUPAC Name: [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid
• SMILES: OP(O)C(COCC1CC1)OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C21H31ClN5O5P/c22-21-25-19(24-14-3-1-2-4-14)16-9-23-27(20(16)26-21)17-8-7-15(32-17)11-31-18(33(28)29)12-30-10-13-5-6-13/h9,13-15,17-18,28-29H,1-8,10-12H2,(H,24,25,26)
• InChIKey: FPDKELRXZJLPQH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 123.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.94
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid?

The IUPAC name of [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid (CID 153359075) is [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid.

What is the SMILES notation for [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid?

The canonical SMILES for [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid is OP(O)C(COCC1CC1)OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.

What is the InChIKey of [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid?

The InChIKey is FPDKELRXZJLPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN5O5P/c22-21-25-19(24-14-3-1-2-4-14)16-9-23-27(20(16)26-21)17-8-7-15(32-17)11-31-18(33(28)29)12-30-10-13-5-6-13/h9,13-15,17-18,28-29H,1-8,10-12H2,(H,24,25,26).

What are the key properties of [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid?

[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid has a molecular weight of 499.94 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonous acid is sourced from PubChem (CID 153359075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153359075 — identifiers, structure, computed properties (public domain)

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