[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H25ClN4O9P2 — CID 157353456

About [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 157353456) has the molecular formula C21H25ClN4O9P2 and a molecular weight of 574.85 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 157353456
• Molecular Formula: C21H25ClN4O9P2
• Molecular Weight: 574.85 g/mol
• Exact Mass: 574.08
• IUPAC Name: [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@H]4CCc5ccccc54)cc(Cl)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C21H25ClN4O9P2/c22-17-7-15(24-14-6-5-11-3-1-2-4-12(11)14)13-8-23-26(20(13)25-17)21-19(28)18(27)16(35-21)9-34-37(32,33)10-36(29,30)31/h1-4,7-8,14,16,18-19,21,27-28H,5-6,9-10H2,(H,24,25)(H,32,33)(H2,29,30,31)/t14-,16+,18?,19-,21+/m0/s1
• InChIKey: BHUNCUBIHSEMFT-QLIUSGSDSA-N
• XLogP: 2.14
• TPSA: 196.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.85
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 157353456) is [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@H]4CCc5ccccc54)cc(Cl)nc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is BHUNCUBIHSEMFT-QLIUSGSDSA-N. The full InChI is InChI=1S/C21H25ClN4O9P2/c22-17-7-15(24-14-6-5-11-3-1-2-4-12(11)14)13-8-23-26(20(13)25-17)21-19(28)18(27)16(35-21)9-34-37(32,33)10-36(29,30)31/h1-4,7-8,14,16,18-19,21,27-28H,5-6,9-10H2,(H,24,25)(H,32,33)(H2,29,30,31)/t14-,16+,18?,19-,21+/m0/s1.

What are the key properties of [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 574.85 g/mol, XLogP of 2.14, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 157353456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).