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

C24H38ClN6O8PS — CID 90055574

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 90055574) has the molecular formula C24H38ClN6O8PS and a molecular weight of 637.10 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 90055574
• Molecular Formula: C24H38ClN6O8PS
• Molecular Weight: 637.10 g/mol
• Exact Mass: 636.19
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(Cl)[C@@H]1O
• InChI: InChI=1S/C24H38ClN6O8PS/c1-13(2)38-20(33)14(3)30-40(35,36-8-9-41-22(34)23(4,5)6)37-10-15-17(32)24(7,25)21(39-15)31-12-29-16-18(26)27-11-28-19(16)31/h11-15,17,21,32H,8-10H2,1-7H3,(H,30,35)(H2,26,27,28)/t14-,15-,17-,21-,24-,40-/m1/s1
• InChIKey: YDJSOFAMNIUOJP-PVTGSPROSA-N
• XLogP: 3.04
• TPSA: 190.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.10
LogP ≤ 5	3.04
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 (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 90055574) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

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

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

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

The InChIKey is YDJSOFAMNIUOJP-PVTGSPROSA-N. The full InChI is InChI=1S/C24H38ClN6O8PS/c1-13(2)38-20(33)14(3)30-40(35,36-8-9-41-22(34)23(4,5)6)37-10-15-17(32)24(7,25)21(39-15)31-12-29-16-18(26)27-11-28-19(16)31/h11-15,17,21,32H,8-10H2,1-7H3,(H,30,35)(H2,26,27,28)/t14-,15-,17-,21-,24-,40-/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 637.10 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90055574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).