Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C₂₃H₃₆ClFN₇O₇PS₂ — CID 118126390

About Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 118126390) has the molecular formula C₂₃H₃₆ClFN₇O₇PS₂ and a molecular weight of 672.14 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 118126390
• Molecular Formula: C₂₃H₃₆ClFN₇O₇PS₂
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.15
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](F)(Cl)[C@@H]1O
• InChI: InChI=1S/C23H36ClFN7O7PS2/c1-11(2)38-18(34)12(3)31-40(41,36-7-8-42-20(35)22(4,5)6)37-9-13-15(33)23(24,25)19(39-13)32-10-28-14-16(26)29-21(27)30-17(14)32/h10-13,15,19,33H,7-9H2,1-6H3,(H,31,41)(H4,26,27,29,30)/t12-,13-,15-,19-,23-,40+/m1/s1
• InChIKey: KMWIKHIUYZRYND-JQFAPPAKSA-N
• XLogP: 2.65
• TPSA: 198.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
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 (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 118126390) is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

What is the SMILES notation for Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](F)(Cl)[C@@H]1O.

What is the InChIKey of Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is KMWIKHIUYZRYND-JQFAPPAKSA-N. The full InChI is InChI=1S/C23H36ClFN7O7PS2/c1-11(2)38-18(34)12(3)31-40(41,36-7-8-42-20(35)22(4,5)6)37-9-13-15(33)23(24,25)19(39-13)32-10-28-14-16(26)29-21(27)30-17(14)32/h10-13,15,19,33H,7-9H2,1-6H3,(H,31,41)(H4,26,27,29,30)/t12-,13-,15-,19-,23-,40+/m1/s1.

What are the key properties of Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 672.14 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118126390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118126390 — identifiers, structure, computed properties (public domain)

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