[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H27ClN4O9P2 — CID 162083230

About [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 162083230) has the molecular formula C21H27ClN4O9P2 and a molecular weight of 576.87 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 162083230
• Molecular Formula: C21H27ClN4O9P2
• Molecular Weight: 576.87 g/mol
• Exact Mass: 576.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: Cc1ccc([C@H](C)Nc2nc(Cl)nc3c2ccn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C21H27ClN4O9P2/c1-11-3-5-13(6-4-11)12(2)23-18-14-7-8-26(19(14)25-21(22)24-18)20-17(28)16(27)15(35-20)9-34-37(32,33)10-36(29,30)31/h3-8,12,15-17,20,27-28H,9-10H2,1-2H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t12-,15+,16+,17+,20+/m0/s1
• InChIKey: KVHUXFVOQRFBHC-UUJAYADBSA-N
• XLogP: 2.52
• TPSA: 196.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.87
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	6
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 [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 162083230) is [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1ccc([C@H](C)Nc2nc(Cl)nc3c2ccn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is KVHUXFVOQRFBHC-UUJAYADBSA-N. The full InChI is InChI=1S/C21H27ClN4O9P2/c1-11-3-5-13(6-4-11)12(2)23-18-14-7-8-26(19(14)25-21(22)24-18)20-17(28)16(27)15(35-20)9-34-37(32,33)10-36(29,30)31/h3-8,12,15-17,20,27-28H,9-10H2,1-2H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t12-,15+,16+,17+,20+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 576.87 g/mol, XLogP of 2.52, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 162083230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).