[1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid

C21H25ClN5O5P — CID 153359167

About [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid

[1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid (PubChem CID 153359167) has the molecular formula C21H25ClN5O5P and a molecular weight of 493.89 g/mol. Its IUPAC name is [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid.

Molecular Properties

• Compound Name: [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid
• PubChem CID: 153359167
• Molecular Formula: C21H25ClN5O5P
• Molecular Weight: 493.89 g/mol
• Exact Mass: 493.13
• IUPAC Name: [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid
• SMILES: OCC(OCC1CCC(n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)O1)P(O)O
• InChI: InChI=1S/C21H25ClN5O5P/c22-21-25-19(24-16-7-5-12-3-1-2-4-14(12)16)15-9-23-27(20(15)26-21)17-8-6-13(32-17)11-31-18(10-28)33(29)30/h1-4,9,13,16-18,28-30H,5-8,10-11H2,(H,24,25,26)
• InChIKey: DJYYCYFPWSBCMN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 134.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.89
LogP ≤ 5	2.89
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-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid?

The IUPAC name of [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid (CID 153359167) is [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid.

What is the SMILES notation for [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid?

The canonical SMILES for [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid is OCC(OCC1CCC(n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)O1)P(O)O.

What is the InChIKey of [1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid?

The InChIKey is DJYYCYFPWSBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN5O5P/c22-21-25-19(24-16-7-5-12-3-1-2-4-14(12)16)15-9-23-27(20(15)26-21)17-8-6-13(32-17)11-31-18(10-28)33(29)30/h1-4,9,13,16-18,28-30H,5-8,10-11H2,(H,24,25,26).

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

[1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid has a molecular weight of 493.89 g/mol, XLogP of 2.89, 8 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-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid is sourced from PubChem (CID 153359167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).