propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C25H39Cl2N6O9PS — CID 118126717

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 118126717) has the molecular formula C25H39Cl2N6O9PS and a molecular weight of 701.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 118126717
• Molecular Formula: C25H39Cl2N6O9PS
• Molecular Weight: 701.57 g/mol
• Exact Mass: 700.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)C1(Cl)Cl
• InChI: InChI=1S/C25H39Cl2N6O9PS/c1-8-38-19-16-18(30-23(28)31-19)33(12-29-16)21-25(26,27)17(34)15(42-21)11-40-43(37,32-14(4)20(35)41-13(2)3)39-9-10-44-22(36)24(5,6)7/h12-15,17,21,34H,8-11H2,1-7H3,(H,32,37)(H2,28,30,31)/t14-,15+,17+,21+,43+/m0/s1
• InChIKey: CJKWZEFIPNZHDG-QTSHQWIWSA-N
• XLogP: 3.62
• TPSA: 199.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 118126717) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)C1(Cl)Cl.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is CJKWZEFIPNZHDG-QTSHQWIWSA-N. The full InChI is InChI=1S/C25H39Cl2N6O9PS/c1-8-38-19-16-18(30-23(28)31-19)33(12-29-16)21-25(26,27)17(34)15(42-21)11-40-43(37,32-14(4)20(35)41-13(2)3)39-9-10-44-22(36)24(5,6)7/h12-15,17,21,34H,8-11H2,1-7H3,(H,32,37)(H2,28,30,31)/t14-,15+,17+,21+,43+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 701.57 g/mol, XLogP of 3.62, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118126717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).