[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C30H39N3O17S2 — CID 139227539

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 139227539) has the molecular formula C30H39N3O17S2 and a molecular weight of 777.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 139227539
• Molecular Formula: C30H39N3O17S2
• Molecular Weight: 777.78 g/mol
• Exact Mass: 777.17
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CSc1ncn([C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)c(=S)n1
• InChI: InChI=1S/C30H39N3O17S2/c1-12(34)41-9-19-22(23(44-15(4)37)25(46-17(6)39)27(48-19)33-11-31-29(52-8)32-30(33)51)50-28-26(47-18(7)40)24(45-16(5)38)21(43-14(3)36)20(49-28)10-42-13(2)35/h11,19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23?,24+,25-,26-,27+,28+/m1/s1
• InChIKey: CZRKQIQBSGPSHO-KDXOOLGLSA-N
• XLogP: 0.52
• TPSA: 242.50 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.78
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 139227539) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CSc1ncn([C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)c(=S)n1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CZRKQIQBSGPSHO-KDXOOLGLSA-N. The full InChI is InChI=1S/C30H39N3O17S2/c1-12(34)41-9-19-22(23(44-15(4)37)25(46-17(6)39)27(48-19)33-11-31-29(52-8)32-30(33)51)50-28-26(47-18(7)40)24(45-16(5)38)21(43-14(3)36)20(49-28)10-42-13(2)35/h11,19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23?,24+,25-,26-,27+,28+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 777.78 g/mol, XLogP of 0.52, 13 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-methylsulfanyl-2-sulfanylidene-1,3,5-triazin-1-yl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139227539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).