propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate

C27H32ClN4O8P — CID 58527326

About propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (PubChem CID 58527326) has the molecular formula C27H32ClN4O8P and a molecular weight of 607.00 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• PubChem CID: 58527326
• Molecular Formula: C27H32ClN4O8P
• Molecular Weight: 607.00 g/mol
• Exact Mass: 606.16
• IUPAC Name: propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• SMILES: Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccc(Cl)cc4)[C@@H](O)[C@@]3(C)O)ccc12
• InChI: InChI=1S/C27H32ClN4O8P/c1-16(2)38-25(34)17(3)13-41(36,40-20-8-6-19(28)7-9-20)37-12-22-24(33)26(5,35)27(14-29,39-22)23-11-10-21-18(4)30-15-31-32(21)23/h6-11,15-17,22,24,33,35H,12-13H2,1-5H3/t17-,22-,24-,26-,27+,41?/m1/s1
• InChIKey: DGHZKUBEHIXFPJ-GQWUHHGJSA-N
• XLogP: 3.80
• TPSA: 165.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.00
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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 propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (CID 58527326) is propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccc(Cl)cc4)[C@@H](O)[C@@]3(C)O)ccc12.

What is the InChIKey of propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The InChIKey is DGHZKUBEHIXFPJ-GQWUHHGJSA-N. The full InChI is InChI=1S/C27H32ClN4O8P/c1-16(2)38-25(34)17(3)13-41(36,40-20-8-6-19(28)7-9-20)37-12-22-24(33)26(5,35)27(14-29,39-22)23-11-10-21-18(4)30-15-31-32(21)23/h6-11,15-17,22,24,33,35H,12-13H2,1-5H3/t17-,22-,24-,26-,27+,41?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate has a molecular weight of 607.00 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 58527326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).