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

C18H27ClN5O5P — CID 153359122

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

[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid (PubChem CID 153359122) has the molecular formula C18H27ClN5O5P and a molecular weight of 459.87 g/mol. Its IUPAC name is [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid.

Molecular Properties

• Compound Name: [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid
• PubChem CID: 153359122
• Molecular Formula: C18H27ClN5O5P
• Molecular Weight: 459.87 g/mol
• Exact Mass: 459.14
• IUPAC Name: [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid
• SMILES: OCCC(OCC1CCC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(O)O
• InChI: InChI=1S/C18H27ClN5O5P/c19-18-22-16(21-11-3-1-2-4-11)13-9-20-24(17(13)23-18)14-6-5-12(29-14)10-28-15(7-8-25)30(26)27/h9,11-12,14-15,25-27H,1-8,10H2,(H,21,22,23)
• InChIKey: LPKLWUKNNBYKRF-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 134.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.87
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
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]-3-hydroxypropyl]phosphonous acid?

The IUPAC name of [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid (CID 153359122) is [1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]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]-3-hydroxypropyl]phosphonous acid?

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

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

The InChIKey is LPKLWUKNNBYKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN5O5P/c19-18-22-16(21-11-3-1-2-4-11)13-9-20-24(17(13)23-18)14-6-5-12(29-14)10-28-15(7-8-25)30(26)27/h9,11-12,14-15,25-27H,1-8,10H2,(H,21,22,23).

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

[1-[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonous acid has a molecular weight of 459.87 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 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]-3-hydroxypropyl]phosphonous acid is sourced from PubChem (CID 153359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).