propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C23H36Cl2N7O6PS2 — CID 144853942

About propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 144853942) has the molecular formula C23H36Cl2N7O6PS2 and a molecular weight of 672.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 144853942
• Molecular Formula: C23H36Cl2N7O6PS2
• Molecular Weight: 672.60 g/mol
• Exact Mass: 671.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-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]1CC(Cl)(Cl)[C@H](n2cnc3c(N)nc(N)nc32)O1
• InChI: InChI=1S/C23H36Cl2N7O6PS2/c1-12(2)37-18(33)13(3)31-39(40,35-7-8-41-20(34)22(4,5)6)36-10-14-9-23(24,25)19(38-14)32-11-28-15-16(26)29-21(27)30-17(15)32/h11-14,19H,7-10H2,1-6H3,(H,31,40)(H4,26,27,29,30)/t13-,14-,19+,39-/m0/s1
• InChIKey: DZFLUYADBLYMND-ZAZWNOGCSA-N
• XLogP: 3.95
• TPSA: 178.73 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	672.60
LogP ≤ 5	3.95
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 (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 144853942) is propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-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]1CC(Cl)(Cl)[C@H](n2cnc3c(N)nc(N)nc32)O1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is DZFLUYADBLYMND-ZAZWNOGCSA-N. The full InChI is InChI=1S/C23H36Cl2N7O6PS2/c1-12(2)37-18(33)13(3)31-39(40,35-7-8-41-20(34)22(4,5)6)36-10-14-9-23(24,25)19(38-14)32-11-28-15-16(26)29-21(27)30-17(15)32/h11-14,19H,7-10H2,1-6H3,(H,31,40)(H4,26,27,29,30)/t13-,14-,19+,39-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 672.60 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 144853942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).