N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

C50H68F12N10O14S — CID 159315445

IUPACN-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(CO)[C@@H](C)[C@H](C)C1NC(=O)C(F)(F)F.CC(=O)O[C@@H]1OC(CO[C@@H]2OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)C2NC(=O)C(F)(F)F)[C@@H](C)[C@H](C)C1NC(=O)C(F)(F)F.C[C@@H]1C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C22H31F6N5O7.C16H19F3N4O2S.C12H18F3NO5/c1-8-10(3)15(31-19(35)21(23,24)25)17(39-13(8)6-30-33-29)37-7-14-9(2)11(4)16(18(40-14)38-12(5)34)32-20(36)22(26,27)28;1-9-10(2)13(22-15(24)16(17,18)19)14(25-12(9)8-21-23-20)26-11-6-4-3-5-7-11;1-5-6(2)9(16-11(19)12(13,14)15)10(20-7(3)18)21-8(5)4-17/h8-11,13-18H,6-7H2,1-5H3,(H,31,35)(H,32,36);3-7,9-10,12-14H,8H2,1-2H3,(H,22,24);5-6,8-10,17H,4H2,1-3H3,(H,16,19)/t8-,9-,10-,11-,13?,14?,15?,16?,17+,18+;9-,10-,12?,13?,14-;5-,6-,8?,9?,10+/m000/s1
InChIKeyLDBPSSAYYDMPLR-GOPINVFPSA-N
MW1293.19 g/mol
LogP7.68
Rot. Bonds16

About N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (PubChem CID 159315445) has the molecular formula C50H68F12N10O14S and a molecular weight of 1293.19 g/mol. Its IUPAC name is N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.

Molecular Properties

Compound NameN-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
PubChem CID159315445
Molecular FormulaC50H68F12N10O14S
Molecular Weight1293.19 g/mol
Exact Mass1292.44
IUPAC NameN-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(CO)[C@@H](C)[C@H](C)C1NC(=O)C(F)(F)F.CC(=O)O[C@@H]1OC(CO[C@@H]2OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)C2NC(=O)C(F)(F)F)[C@@H](C)[C@H](C)C1NC(=O)C(F)(F)F.C[C@@H]1C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C22H31F6N5O7.C16H19F3N4O2S.C12H18F3NO5/c1-8-10(3)15(31-19(35)21(23,24)25)17(39-13(8)6-30-33-29)37-7-14-9(2)11(4)16(18(40-14)38-12(5)34)32-20(36)22(26,27)28;1-9-10(2)13(22-15(24)16(17,18)19)14(25-12(9)8-21-23-20)26-11-6-4-3-5-7-11;1-5-6(2)9(16-11(19)12(13,14)15)10(20-7(3)18)21-8(5)4-17/h8-11,13-18H,6-7H2,1-5H3,(H,31,35)(H,32,36);3-7,9-10,12-14H,8H2,1-2H3,(H,22,24);5-6,8-10,17H,4H2,1-3H3,(H,16,19)/t8-,9-,10-,11-,13?,14?,15?,16?,17+,18+;9-,10-,12?,13?,14-;5-,6-,8?,9?,10+/m000/s1
InChIKeyLDBPSSAYYDMPLR-GOPINVFPSA-N
XLogP7.68
TPSA332.90 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.19
LogP ≤ 57.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate with MolForge

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Related Compounds

[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624126
[(3S,4R,6S)-3,4-diacetyloxy-6-[(3S,4R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000512
[(3S,4R,6S)-3,4-diacetyloxy-6-[(3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000518
[(2S,4S,5S)-3-amino-6-(azidomethyl)-4,5-dimethyloxan-2-yl] acetate;N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;hydrochloride
CID 161587392
Hex(?1-2)Hex(?1-6)[Hex(?1-4)]HexNAc-SPh
CID 135011503
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 122378863
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 122378864
[2-[6-[5-Acetamido-6-[5-acetamido-6-benzylsulfanyl-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-4-butoxy-2-(butoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxy-4-[3-acetyloxy-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]oxy-6-hydroxyhexoxy]-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 89337842
[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123322149
Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)Glc(b)-SPh
CID 11343327
GlcNAc(b1-6)GlcNAc(b1-6)GlcNAc(b)-SPh
CID 101956690
GlcNAc(b1-6)GlcNAc(b1-6)GlcNAc(b1-6)GlcNAc(b)-SPh
CID 102310451

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The IUPAC name of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (CID 159315445) is N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.
What is the SMILES notation for N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The canonical SMILES for N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is CC(=O)O[C@@H]1OC(CO)[C@@H](C)[C@H](C)C1NC(=O)C(F)(F)F.CC(=O)O[C@@H]1OC(CO[C@@H]2OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)C2NC(=O)C(F)(F)F)[C@@H](C)[C@H](C)C1NC(=O)C(F)(F)F.C[C@@H]1C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@H]1C.
What is the InChIKey of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The InChIKey is LDBPSSAYYDMPLR-GOPINVFPSA-N. The full InChI is InChI=1S/C22H31F6N5O7.C16H19F3N4O2S.C12H18F3NO5/c1-8-10(3)15(31-19(35)21(23,24)25)17(39-13(8)6-30-33-29)37-7-14-9(2)11(4)16(18(40-14)38-12(5)34)32-20(36)22(26,27)28;1-9-10(2)13(22-15(24)16(17,18)19)14(25-12(9)8-21-23-20)26-11-6-4-3-5-7-11;1-5-6(2)9(16-11(19)12(13,14)15)10(20-7(3)18)21-8(5)4-17/h8-11,13-18H,6-7H2,1-5H3,(H,31,35)(H,32,36);3-7,9-10,12-14H,8H2,1-2H3,(H,22,24);5-6,8-10,17H,4H2,1-3H3,(H,16,19)/t8-,9-,10-,11-,13?,14?,15?,16?,17+,18+;9-,10-,12?,13?,14-;5-,6-,8?,9?,10+/m000/s1.
What are the key properties of N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate has a molecular weight of 1293.19 g/mol, XLogP of 7.68, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-6-(azidomethyl)-4,5-dimethyl-2-phenylsulfanyloxan-3-yl]-2,2,2-trifluoroacetamide;[(2S,4S,5S)-6-[[(2R,4S,5S)-6-(azidomethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate;[(2S,4S,5S)-6-(hydroxymethyl)-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is sourced from PubChem (CID 159315445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).