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

C22H28ClN5O9P2 — CID 146496644

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

[[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid (PubChem CID 146496644) has the molecular formula C22H28ClN5O9P2 and a molecular weight of 603.89 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496644
• Molecular Formula: C22H28ClN5O9P2
• Molecular Weight: 603.89 g/mol
• Exact Mass: 603.11
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid
• SMILES: COP(=O)(CP(=O)(O)O)OC[C@H]1O[C@@H](n2ncc3c(N(C)C4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H28ClN5O9P2/c1-27(15-8-7-12-5-3-4-6-13(12)15)19-14-9-24-28(20(14)26-22(23)25-19)21-18(30)17(29)16(37-21)10-36-39(34,35-2)11-38(31,32)33/h3-6,9,15-18,21,29-30H,7-8,10-11H2,1-2H3,(H2,31,32,33)/t15?,16-,17-,18-,21-,39?/m1/s1
• InChIKey: WHRBEHDGFDMYRD-WLXHGYANSA-N
• XLogP: 2.21
• TPSA: 189.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.89
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid (CID 146496644) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid is COP(=O)(CP(=O)(O)O)OC[C@H]1O[C@@H](n2ncc3c(N(C)C4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is WHRBEHDGFDMYRD-WLXHGYANSA-N. The full InChI is InChI=1S/C22H28ClN5O9P2/c1-27(15-8-7-12-5-3-4-6-13(12)15)19-14-9-24-28(20(14)26-22(23)25-19)21-18(30)17(29)16(37-21)10-36-39(34,35-2)11-38(31,32)33/h3-6,9,15-18,21,29-30H,7-8,10-11H2,1-2H3,(H2,31,32,33)/t15?,16-,17-,18-,21-,39?/m1/s1.

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

[[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid has a molecular weight of 603.89 g/mol, XLogP of 2.21, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).