S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

C26H38N3O9PS — CID 173466587

About S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (PubChem CID 173466587) has the molecular formula C26H38N3O9PS and a molecular weight of 599.64 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
• PubChem CID: 173466587
• Molecular Formula: C26H38N3O9PS
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.21
• IUPAC Name: S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
• SMILES: CCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)[C@@](C)(O)C1O
• InChI: InChI=1S/C26H38N3O9PS/c1-6-25(3,4)23(32)40-13-12-36-39(35,27-14-18-10-8-7-9-11-18)37-16-19-20(30)26(5,34)22(38-19)29-15-17(2)21(31)28-24(29)33/h7-11,15,19-20,22,30,34H,6,12-14,16H2,1-5H3,(H,27,35)(H,28,31,33)/t19-,20?,22?,26+,39?/m1/s1
• InChIKey: ITTZSQBEIKVSSF-XEGKFMQRSA-N
• XLogP: 2.48
• TPSA: 169.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (CID 173466587) is S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.

What is the SMILES notation for S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

The canonical SMILES for S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is CCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)[C@@](C)(O)C1O.

What is the InChIKey of S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

The InChIKey is ITTZSQBEIKVSSF-XEGKFMQRSA-N. The full InChI is InChI=1S/C26H38N3O9PS/c1-6-25(3,4)23(32)40-13-12-36-39(35,27-14-18-10-8-7-9-11-18)37-16-19-20(30)26(5,34)22(38-19)29-15-17(2)21(31)28-24(29)33/h7-11,15,19-20,22,30,34H,6,12-14,16H2,1-5H3,(H,27,35)(H,28,31,33)/t19-,20?,22?,26+,39?/m1/s1.

What are the key properties of S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate has a molecular weight of 599.64 g/mol, XLogP of 2.48, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 173466587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).