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

C26H36N5O8PS — CID 137067945

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

S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 137067945) has the molecular formula C26H36N5O8PS and a molecular weight of 609.64 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 137067945
• Molecular Formula: C26H36N5O8PS
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.20
• IUPAC Name: S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@](C)(O)[C@@H]1O)NCc1ccccc1
• InChI: InChI=1S/C26H36N5O8PS/c1-25(2,14-32)24(35)41-12-10-38-40(37,30-13-17-7-5-4-6-8-17)11-9-18-20(33)26(3,36)23(39-18)31-16-29-19-21(31)27-15-28-22(19)34/h4-8,15-16,18,20,23,32-33,36H,9-14H2,1-3H3,(H,30,37)(H,27,28,34)/t18-,20-,23-,26-,40?/m1/s1
• InChIKey: RLGZOGMJRGHERK-IFPWSLDNSA-N
• XLogP: 1.80
• TPSA: 188.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
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)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 137067945) is S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

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

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

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

The InChIKey is RLGZOGMJRGHERK-IFPWSLDNSA-N. The full InChI is InChI=1S/C26H36N5O8PS/c1-25(2,14-32)24(35)41-12-10-38-40(37,30-13-17-7-5-4-6-8-17)11-9-18-20(33)26(3,36)23(39-18)31-16-29-19-21(31)27-15-28-22(19)34/h4-8,15-16,18,20,23,32-33,36H,9-14H2,1-3H3,(H,30,37)(H,27,28,34)/t18-,20-,23-,26-,40?/m1/s1.

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

S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 609.64 g/mol, XLogP of 1.80, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethyl]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 137067945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).