[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C37H66N5O30P3 — CID 126667362

IUPAC[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCC(=O)NC1C(OP(=O)(O)OC2C(CO)OC(OP(=O)(O)OC3C(CO)OC(OP(=O)(O)OC4C(CO)OC(OC(C)CC5CN5)C(NC(C)=O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O
InChIInChI=1S/C37H66N5O30P3/c1-12(6-17-7-38-17)62-34-23(40-14(3)48)28(53)31(19(9-44)64-34)67-74(58,59)71-36-25(42-16(5)50)30(55)33(21(11-46)66-36)69-75(60,61)72-37-24(41-15(4)49)29(54)32(20(10-45)65-37)68-73(56,57)70-35-22(39-13(2)47)27(52)26(51)18(8-43)63-35/h12,17-38,43-46,51-55H,6-11H2,1-5H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,56,57)(H,58,59)(H,60,61)
InChIKeyFYXFUJJFDRYOFV-UHFFFAOYSA-N
MW1153.86 g/mol
LogP-8.05
Rot. Bonds24

About [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 126667362) has the molecular formula C37H66N5O30P3 and a molecular weight of 1153.86 g/mol. Its IUPAC name is [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID126667362
Molecular FormulaC37H66N5O30P3
Molecular Weight1153.86 g/mol
Exact Mass1153.30
IUPAC Name[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCC(=O)NC1C(OP(=O)(O)OC2C(CO)OC(OP(=O)(O)OC3C(CO)OC(OP(=O)(O)OC4C(CO)OC(OC(C)CC5CN5)C(NC(C)=O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O
InChIInChI=1S/C37H66N5O30P3/c1-12(6-17-7-38-17)62-34-23(40-14(3)48)28(53)31(19(9-44)64-34)67-74(58,59)71-36-25(42-16(5)50)30(55)33(21(11-46)66-36)69-75(60,61)72-37-24(41-15(4)49)29(54)32(20(10-45)65-37)68-73(56,57)70-35-22(39-13(2)47)27(52)26(51)18(8-43)63-35/h12,17-38,43-46,51-55H,6-11H2,1-5H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,56,57)(H,58,59)(H,60,61)
InChIKeyFYXFUJJFDRYOFV-UHFFFAOYSA-N
XLogP-8.05
TPSA533.84 Ų
H-Bond Donors17
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.86
LogP ≤ 5-8.05
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate with MolForge

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Related Compounds

[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
[(2R,3R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 126749105
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 155101872
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 91846204
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 122706590
(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 101084997
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240
[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate
CID 3375150

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 126667362) is [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CC(=O)NC1C(OP(=O)(O)OC2C(CO)OC(OP(=O)(O)OC3C(CO)OC(OP(=O)(O)OC4C(CO)OC(OC(C)CC5CN5)C(NC(C)=O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O.
What is the InChIKey of [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is FYXFUJJFDRYOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N5O30P3/c1-12(6-17-7-38-17)62-34-23(40-14(3)48)28(53)31(19(9-44)64-34)67-74(58,59)71-36-25(42-16(5)50)30(55)33(21(11-46)66-36)69-75(60,61)72-37-24(41-15(4)49)29(54)32(20(10-45)65-37)68-73(56,57)70-35-22(39-13(2)47)27(52)26(51)18(8-43)63-35/h12,17-38,43-46,51-55H,6-11H2,1-5H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,56,57)(H,58,59)(H,60,61).
What are the key properties of [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
[5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 1153.86 g/mol, XLogP of -8.05, 24 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-6-[[5-acetamido-6-[[5-acetamido-6-[1-(aziridin-2-yl)propan-2-yloxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 126667362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).