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

C25H40ClN6O7PS2 — CID 144854040

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

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 144854040) has the molecular formula C25H40ClN6O7PS2 and a molecular weight of 667.19 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 144854040
• Molecular Formula: C25H40ClN6O7PS2
• Molecular Weight: 667.19 g/mol
• Exact Mass: 666.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)C[C@@H]1Cl
• InChI: InChI=1S/C25H40ClN6O7PS2/c1-8-35-20-18-19(29-24(27)30-20)32(13-28-18)21-17(26)11-16(39-21)12-37-40(41,31-15(4)22(33)38-14(2)3)36-9-10-42-23(34)25(5,6)7/h13-17,21H,8-12H2,1-7H3,(H,31,41)(H2,27,29,30)/t15-,16-,17-,21+,40+/m0/s1
• InChIKey: WSVREYJNQPUZOB-VONVYYNCSA-N
• XLogP: 4.20
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.19
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
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,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 144854040) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

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

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

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

The InChIKey is WSVREYJNQPUZOB-VONVYYNCSA-N. The full InChI is InChI=1S/C25H40ClN6O7PS2/c1-8-35-20-18-19(29-24(27)30-20)32(13-28-18)21-17(26)11-16(39-21)12-37-40(41,31-15(4)22(33)38-14(2)3)36-9-10-42-23(34)25(5,6)7/h13-17,21H,8-12H2,1-7H3,(H,31,41)(H2,27,29,30)/t15-,16-,17-,21+,40+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 667.19 g/mol, XLogP of 4.20, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 144854040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).