S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate

C30H49N3O9S3 — CID 155606850

About S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 155606850) has the molecular formula C30H49N3O9S3 and a molecular weight of 692.94 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
• PubChem CID: 155606850
• Molecular Formula: C30H49N3O9S3
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.27
• IUPAC Name: S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
• SMILES: [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COCCSC(=O)C(C)(C)C)[C@@H](OCCSC(=O)C(C)(C)C)[C@H]1OCCSC(=O)C(C)(C)C
• InChI: InChI=1S/C30H49N3O9S3/c1-28(2,3)24(34)43-15-12-39-18-19-21(40-13-16-44-25(35)29(4,5)6)22(41-14-17-45-26(36)30(7,8)9)23(42-19)33-11-10-20(32-38)31-27(33)37/h10-11,19,21-23,38H,12-18H2,1-9H3,(H,31,32,37)/t19-,21-,22-,23-/m1/s1/i23D
• InChIKey: XCCPIZJSNXBRSB-WWOLGOAQSA-N
• XLogP: 4.65
• TPSA: 155.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate (CID 155606850) is S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate is [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COCCSC(=O)C(C)(C)C)[C@@H](OCCSC(=O)C(C)(C)C)[C@H]1OCCSC(=O)C(C)(C)C.

What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?

The InChIKey is XCCPIZJSNXBRSB-WWOLGOAQSA-N. The full InChI is InChI=1S/C30H49N3O9S3/c1-28(2,3)24(34)43-15-12-39-18-19-21(40-13-16-44-25(35)29(4,5)6)22(41-14-17-45-26(36)30(7,8)9)23(42-19)33-11-10-20(32-38)31-27(33)37/h10-11,19,21-23,38H,12-18H2,1-9H3,(H,31,32,37)/t19-,21-,22-,23-/m1/s1/i23D.

What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 692.94 g/mol, XLogP of 4.65, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 155606850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).