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

C23H36ClN6O8PS — CID 118126704

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 118126704) has the molecular formula C23H36ClN6O8PS and a molecular weight of 623.07 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 118126704
• Molecular Formula: C23H36ClN6O8PS
• Molecular Weight: 623.07 g/mol
• Exact Mass: 622.17
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](Cl)[C@@H]1O
• InChI: InChI=1S/C23H36ClN6O8PS/c1-12(2)37-21(32)13(3)29-39(34,35-7-8-40-22(33)23(4,5)6)36-9-14-17(31)15(24)20(38-14)30-11-28-16-18(25)26-10-27-19(16)30/h10-15,17,20,31H,7-9H2,1-6H3,(H,29,34)(H2,25,26,27)/t13?,14-,15-,17-,20-,39?/m1/s1
• InChIKey: IVTZIARXXPLUJZ-DIPZMRDUSA-N
• XLogP: 2.65
• TPSA: 190.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.07
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 118126704) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](Cl)[C@@H]1O.

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

The InChIKey is IVTZIARXXPLUJZ-DIPZMRDUSA-N. The full InChI is InChI=1S/C23H36ClN6O8PS/c1-12(2)37-21(32)13(3)29-39(34,35-7-8-40-22(33)23(4,5)6)36-9-14-17(31)15(24)20(38-14)30-11-28-16-18(25)26-10-27-19(16)30/h10-15,17,20,31H,7-9H2,1-6H3,(H,29,34)(H2,25,26,27)/t13?,14-,15-,17-,20-,39?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 623.07 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118126704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).