S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C25H34N5O8PS — CID 143717413

About S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 143717413) has the molecular formula C25H34N5O8PS and a molecular weight of 595.62 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 143717413
• Molecular Formula: C25H34N5O8PS
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.19
• IUPAC Name: S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@@H]1C[C@@](C)(O)[C@H](n2cnc3c(=O)[nH]cnc32)O1
• InChI: InChI=1S/C25H34N5O8PS/c1-24(2,14-31)23(33)40-10-9-36-39(35,29-12-17-7-5-4-6-8-17)37-13-18-11-25(3,34)22(38-18)30-16-28-19-20(30)26-15-27-21(19)32/h4-8,15-16,18,22,31,34H,9-14H2,1-3H3,(H,29,35)(H,26,27,32)/t18-,22+,25+,39?/m0/s1
• InChIKey: ZDYAVNLAAGJDPP-FOYDALOASA-N
• XLogP: 2.37
• TPSA: 177.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 143717413) is S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@@H]1C[C@@](C)(O)[C@H](n2cnc3c(=O)[nH]cnc32)O1.

What is the InChIKey of S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is ZDYAVNLAAGJDPP-FOYDALOASA-N. The full InChI is InChI=1S/C25H34N5O8PS/c1-24(2,14-31)23(33)40-10-9-36-39(35,29-12-17-7-5-4-6-8-17)37-13-18-11-25(3,34)22(38-18)30-16-28-19-20(30)26-15-27-21(19)32/h4-8,15-16,18,22,31,34H,9-14H2,1-3H3,(H,29,35)(H,26,27,32)/t18-,22+,25+,39?/m0/s1.

What are the key properties of S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 595.62 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(2S,4R,5R)-4-hydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 143717413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).