[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate

C26H31N3O10S — CID 51350219

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3nc2N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31N3O10S/c1-14(30)35-13-20-21(36-15(2)31)22(37-16(3)32)23(38-17(4)33)26(39-20)40-25-24(29-9-11-34-12-10-29)27-18-7-5-6-8-19(18)28-25/h5-8,20-23,26H,9-13H2,1-4H3/t20-,21-,22+,23-,26+/m1/s1
InChIKeyXZDCYHXHTQZHMB-OPMJLWCUSA-N
MW577.61 g/mol
LogP1.64
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 51350219) has the molecular formula C26H31N3O10S and a molecular weight of 577.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate
PubChem CID51350219
Molecular FormulaC26H31N3O10S
Molecular Weight577.61 g/mol
Exact Mass577.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3nc2N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31N3O10S/c1-14(30)35-13-20-21(36-15(2)31)22(37-16(3)32)23(38-17(4)33)26(39-20)40-25-24(29-9-11-34-12-10-29)27-18-7-5-6-8-19(18)28-25/h5-8,20-23,26H,9-13H2,1-4H3/t20-,21-,22+,23-,26+/m1/s1
InChIKeyXZDCYHXHTQZHMB-OPMJLWCUSA-N
XLogP1.64
TPSA152.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 51350345
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-methylphenyl)phthalazin-1-yl]sulfanyloxan-2-yl]methyl acetate
CID 139231444
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 10792572
[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884439
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 42339832
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate (CID 51350219) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3nc2N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is XZDCYHXHTQZHMB-OPMJLWCUSA-N. The full InChI is InChI=1S/C26H31N3O10S/c1-14(30)35-13-20-21(36-15(2)31)22(37-16(3)32)23(38-17(4)33)26(39-20)40-25-24(29-9-11-34-12-10-29)27-18-7-5-6-8-19(18)28-25/h5-8,20-23,26H,9-13H2,1-4H3/t20-,21-,22+,23-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 577.61 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 51350219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).