[2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

C22H25ClN5O6P — CID 155268144

About [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

[2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (PubChem CID 155268144) has the molecular formula C22H25ClN5O6P and a molecular weight of 521.90 g/mol. Its IUPAC name is [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
• PubChem CID: 155268144
• Molecular Formula: C22H25ClN5O6P
• Molecular Weight: 521.90 g/mol
• Exact Mass: 521.12
• IUPAC Name: [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
• SMILES: CN(c1nc(Cl)nc2c1cnn2[C@H]1CC[C@@H](COC(=O)CP(=O)(O)O)O1)[C@H]1CCc2ccccc21
• InChI: InChI=1S/C22H25ClN5O6P/c1-27(17-8-6-13-4-2-3-5-15(13)17)20-16-10-24-28(21(16)26-22(23)25-20)18-9-7-14(34-18)11-33-19(29)12-35(30,31)32/h2-5,10,14,17-18H,6-9,11-12H2,1H3,(H2,30,31,32)/t14-,17-,18+/m0/s1
• InChIKey: IKCMKOHEZBCZLY-JCGIZDLHSA-N
• XLogP: 3.00
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.90
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The IUPAC name of [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (CID 155268144) is [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is CN(c1nc(Cl)nc2c1cnn2[C@H]1CC[C@@H](COC(=O)CP(=O)(O)O)O1)[C@H]1CCc2ccccc21.

What is the InChIKey of [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The InChIKey is IKCMKOHEZBCZLY-JCGIZDLHSA-N. The full InChI is InChI=1S/C22H25ClN5O6P/c1-27(17-8-6-13-4-2-3-5-15(13)17)20-16-10-24-28(21(16)26-22(23)25-20)18-9-7-14(34-18)11-33-19(29)12-35(30,31)32/h2-5,10,14,17-18H,6-9,11-12H2,1H3,(H2,30,31,32)/t14-,17-,18+/m0/s1.

What are the key properties of [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

[2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid has a molecular weight of 521.90 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 155268144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).