[(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

C23H35N6O16P — CID 91608809

IUPAC[(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCCCO[C@H]1OC(COP(=O)(O)O[C@H]2OC(CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C23H35N6O16P/c1-6-7-37-22-16(26-28-24)20(41-12(4)33)19(40-11(3)32)15(44-22)9-38-46(35,36)45-23-17(27-29-25)21(42-13(5)34)18(39-10(2)31)14(8-30)43-23/h14-23,30H,6-9H2,1-5H3,(H,35,36)/t14?,15?,16?,17?,18-,19-,20-,21-,22+,23-/m1/s1
InChIKeyLXTLCDLNCCUQBM-ORDHIPEHSA-N
MW682.53 g/mol
LogP1.07
Rot. Bonds15

About [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

[(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 91608809) has the molecular formula C23H35N6O16P and a molecular weight of 682.53 g/mol. Its IUPAC name is [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID91608809
Molecular FormulaC23H35N6O16P
Molecular Weight682.53 g/mol
Exact Mass682.18
IUPAC Name[(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCCCO[C@H]1OC(COP(=O)(O)O[C@H]2OC(CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C23H35N6O16P/c1-6-7-37-22-16(26-28-24)20(41-12(4)33)19(40-11(3)32)15(44-22)9-38-46(35,36)45-23-17(27-29-25)21(42-13(5)34)18(39-10(2)31)14(8-30)43-23/h14-23,30H,6-9H2,1-5H3,(H,35,36)/t14?,15?,16?,17?,18-,19-,20-,21-,22+,23-/m1/s1
InChIKeyLXTLCDLNCCUQBM-ORDHIPEHSA-N
XLogP1.07
TPSA306.40 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.53
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-ethyloxan-3-yl] acetate
CID 91560804
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
CID 75983292
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate
CID 139611922
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 91608809) is [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is CCCO[C@H]1OC(COP(=O)(O)O[C@H]2OC(CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is LXTLCDLNCCUQBM-ORDHIPEHSA-N. The full InChI is InChI=1S/C23H35N6O16P/c1-6-7-37-22-16(26-28-24)20(41-12(4)33)19(40-11(3)32)15(44-22)9-38-46(35,36)45-23-17(27-29-25)21(42-13(5)34)18(39-10(2)31)14(8-30)43-23/h14-23,30H,6-9H2,1-5H3,(H,35,36)/t14?,15?,16?,17?,18-,19-,20-,21-,22+,23-/m1/s1.
What are the key properties of [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?
[(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 682.53 g/mol, XLogP of 1.07, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 91608809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).