S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate

C26H45N6O9PS — CID 136659385

About S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate

S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate (PubChem CID 136659385) has the molecular formula C26H45N6O9PS and a molecular weight of 648.72 g/mol. Its IUPAC name is S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate.

Molecular Properties

• Compound Name: S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate
• PubChem CID: 136659385
• Molecular Formula: C26H45N6O9PS
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.27
• IUPAC Name: S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate
• SMILES: CCCC(C)(C)C(=O)SCCOP(=O)(NCC(O)OC(C)(C)C)OCC1CC(C)(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1
• InChI: InChI=1S/C26H45N6O9PS/c1-8-9-25(5,6)22(35)43-11-10-38-42(37,29-13-17(33)41-24(2,3)4)39-14-16-12-26(7,36)21(40-16)32-15-28-18-19(32)30-23(27)31-20(18)34/h15-17,21,33,36H,8-14H2,1-7H3,(H,29,37)(H3,27,30,31,34)
• InChIKey: LLVIBXZXSQWSTN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 213.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate?

The IUPAC name of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate (CID 136659385) is S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate.

What is the SMILES notation for S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate?

The canonical SMILES for S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate is CCCC(C)(C)C(=O)SCCOP(=O)(NCC(O)OC(C)(C)C)OCC1CC(C)(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1.

What is the InChIKey of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate?

The InChIKey is LLVIBXZXSQWSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N6O9PS/c1-8-9-25(5,6)22(35)43-11-10-38-42(37,29-13-17(33)41-24(2,3)4)39-14-16-12-26(7,36)21(40-16)32-15-28-18-19(32)30-23(27)31-20(18)34/h15-17,21,33,36H,8-14H2,1-7H3,(H,29,37)(H3,27,30,31,34).

What are the key properties of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate?

S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate has a molecular weight of 648.72 g/mol, XLogP of 2.69, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]phosphoryl]oxyethyl] 2,2-dimethylpentanethioate is sourced from PubChem (CID 136659385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).