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

C32H47N6O11PS2 — CID 136645803

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

S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 136645803) has the molecular formula C32H47N6O11PS2 and a molecular weight of 786.87 g/mol. Its IUPAC name is S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 136645803
• Molecular Formula: C32H47N6O11PS2
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.25
• IUPAC Name: S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: COC1C(O)[C@@H](CN(Cc2ccccc2)P(=O)(OCCSC(=O)C(C)(C)CO)OCCSC(=O)C(C)(C)CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C32H47N6O11PS2/c1-31(2,17-39)28(43)51-13-11-47-50(45,48-12-14-52-29(44)32(3,4)18-40)37(15-20-9-7-6-8-10-20)16-21-23(41)24(46-5)27(49-21)38-19-34-22-25(38)35-30(33)36-26(22)42/h6-10,19,21,23-24,27,39-41H,11-18H2,1-5H3,(H3,33,35,36,42)/t21-,23?,24?,27-/m1/s1
• InChIKey: GXIAOBVKBSHYQL-ANEXQRMUSA-N
• XLogP: 2.18
• TPSA: 241.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 136645803) is S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is COC1C(O)[C@@H](CN(Cc2ccccc2)P(=O)(OCCSC(=O)C(C)(C)CO)OCCSC(=O)C(C)(C)CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is GXIAOBVKBSHYQL-ANEXQRMUSA-N. The full InChI is InChI=1S/C32H47N6O11PS2/c1-31(2,17-39)28(43)51-13-11-47-50(45,48-12-14-52-29(44)32(3,4)18-40)37(15-20-9-7-6-8-10-20)16-21-23(41)24(46-5)27(49-21)38-19-34-22-25(38)35-30(33)36-26(22)42/h6-10,19,21,23-24,27,39-41H,11-18H2,1-5H3,(H3,33,35,36,42)/t21-,23?,24?,27-/m1/s1.

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

S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 786.87 g/mol, XLogP of 2.18, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl-benzylamino]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 136645803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).