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

C21H26ClN5O9P2 — CID 162656248

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

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 162656248) has the molecular formula C21H26ClN5O9P2 and a molecular weight of 589.87 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 162656248
• Molecular Formula: C21H26ClN5O9P2
• Molecular Weight: 589.87 g/mol
• Exact Mass: 589.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CN(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
• InChI: InChI=1S/C21H26ClN5O9P2/c1-26(14-7-6-11-4-2-3-5-12(11)14)18-13-8-23-27(19(13)25-21(22)24-18)20-17(29)16(28)15(36-20)9-35-38(33,34)10-37(30,31)32/h2-5,8,14-17,20,28-29H,6-7,9-10H2,1H3,(H,33,34)(H2,30,31,32)/t14-,15+,16+,17+,20+/m0/s1
• InChIKey: JITONTGSEKFAFI-VMNRDUPSSA-N
• XLogP: 1.56
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 162656248) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

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

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

The InChIKey is JITONTGSEKFAFI-VMNRDUPSSA-N. The full InChI is InChI=1S/C21H26ClN5O9P2/c1-26(14-7-6-11-4-2-3-5-12(11)14)18-13-8-23-27(19(13)25-21(22)24-18)20-17(29)16(28)15(36-20)9-35-38(33,34)10-37(30,31)32/h2-5,8,14-17,20,28-29H,6-7,9-10H2,1H3,(H,33,34)(H2,30,31,32)/t14-,15+,16+,17+,20+/m0/s1.

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

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 589.87 g/mol, XLogP of 1.56, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 162656248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).