[(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]methoxymethylphosphonic acid

C21H26ClN4O7P — CID 146472871

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]methoxymethylphosphonic 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]methoxymethylphosphonic acid (PubChem CID 146472871) has the molecular formula C21H26ClN4O7P and a molecular weight of 512.89 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]methoxymethylphosphonic 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]methoxymethylphosphonic acid
• PubChem CID: 146472871
• Molecular Formula: C21H26ClN4O7P
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.12
• 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]methoxymethylphosphonic acid
• SMILES: Cc1ccc([C@H](C)Nc2nc(Cl)nc3c2ccn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C21H26ClN4O7P/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(33-20)9-32-10-34(29,30)31/h3-8,12,15-17,20,27-28H,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31)/t12-,15+,16+,17+,20+/m0/s1
• InChIKey: GZBWEUKEZDLUAZ-UUJAYADBSA-N
• XLogP: 2.34
• TPSA: 159.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
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 [(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]methoxymethylphosphonic 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]methoxymethylphosphonic acid (CID 146472871) 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]methoxymethylphosphonic 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]methoxymethylphosphonic 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]methoxymethylphosphonic acid is Cc1ccc([C@H](C)Nc2nc(Cl)nc3c2ccn3[C@@H]2O[C@H](COCP(=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]methoxymethylphosphonic acid?

The InChIKey is GZBWEUKEZDLUAZ-UUJAYADBSA-N. The full InChI is InChI=1S/C21H26ClN4O7P/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(33-20)9-32-10-34(29,30)31/h3-8,12,15-17,20,27-28H,9-10H2,1-2H3,(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]methoxymethylphosphonic 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]methoxymethylphosphonic acid has a molecular weight of 512.89 g/mol, XLogP of 2.34, 8 rotatable bonds, 5 hydrogen bond donors, and 9 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]methoxymethylphosphonic acid is sourced from PubChem (CID 146472871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).