[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate

C19H24N2O9S2 — CID 11060023

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate
SMILESCSc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=S)n1
InChIInChI=1S/C19H24N2O9S2/c1-9(22)26-8-13-15(27-10(2)23)16(28-11(3)24)17(29-12(4)25)18(30-13)21-7-6-14(32-5)20-19(21)31/h6-7,13,15-18H,8H2,1-5H3/t13-,15-,16+,17-,18-/m1/s1
InChIKeyPIKVCKMEKYRVRK-SOVHRIKKSA-N
MW488.54 g/mol
LogP1.59
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 11060023) has the molecular formula C19H24N2O9S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate
PubChem CID11060023
Molecular FormulaC19H24N2O9S2
Molecular Weight488.54 g/mol
Exact Mass488.09
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate
SMILESCSc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=S)n1
InChIInChI=1S/C19H24N2O9S2/c1-9(22)26-8-13-15(27-10(2)23)16(28-11(3)24)17(29-12(4)25)18(30-13)21-7-6-14(32-5)20-19(21)31/h6-7,13,15-18H,8H2,1-5H3/t13-,15-,16+,17-,18-/m1/s1
InChIKeyPIKVCKMEKYRVRK-SOVHRIKKSA-N
XLogP1.59
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate (CID 11060023) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate is CSc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=S)n1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is PIKVCKMEKYRVRK-SOVHRIKKSA-N. The full InChI is InChI=1S/C19H24N2O9S2/c1-9(22)26-8-13-15(27-10(2)23)16(28-11(3)24)17(29-12(4)25)18(30-13)21-7-6-14(32-5)20-19(21)31/h6-7,13,15-18H,8H2,1-5H3/t13-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 488.54 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11060023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).