[(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

C24H37N6O15P — CID 91560804

IUPAC[(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
SMILESCCCO[C@H]1OC(COP(=O)(O)O[C@H]2OC(CC)[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/C24H37N6O15P/c1-7-9-37-23-17(27-29-25)21(41-13(5)33)20(40-12(4)32)16(44-23)10-38-46(35,36)45-24-18(28-30-26)22(42-14(6)34)19(39-11(3)31)15(8-2)43-24/h15-24H,7-10H2,1-6H3,(H,35,36)/t15?,16?,17?,18?,19-,20-,21-,22-,23+,24-/m1/s1
InChIKeyWKIVQUBIOGKBIC-KMWSQSGFSA-N
MW680.56 g/mol
LogP2.49
Rot. Bonds15

About [(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

[(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 (PubChem CID 91560804) has the molecular formula C24H37N6O15P and a molecular weight of 680.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91560804
Molecular FormulaC24H37N6O15P
Molecular Weight680.56 g/mol
Exact Mass680.21
IUPAC Name[(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
SMILESCCCO[C@H]1OC(COP(=O)(O)O[C@H]2OC(CC)[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/C24H37N6O15P/c1-7-9-37-23-17(27-29-25)21(41-13(5)33)20(40-12(4)32)16(44-23)10-38-46(35,36)45-24-18(28-30-26)22(42-14(6)34)19(39-11(3)31)15(8-2)43-24/h15-24H,7-10H2,1-6H3,(H,35,36)/t15?,16?,17?,18?,19-,20-,21-,22-,23+,24-/m1/s1
InChIKeyWKIVQUBIOGKBIC-KMWSQSGFSA-N
XLogP2.49
TPSA286.17 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 [(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 with MolForge

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Related Compounds

[(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
[(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,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate
CID 174153753
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCO[C@H]1OC(COP(=O)(O)O[C@H]2OC(CC)[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 [(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?
The InChIKey is WKIVQUBIOGKBIC-KMWSQSGFSA-N. The full InChI is InChI=1S/C24H37N6O15P/c1-7-9-37-23-17(27-29-25)21(41-13(5)33)20(40-12(4)32)16(44-23)10-38-46(35,36)45-24-18(28-30-26)22(42-14(6)34)19(39-11(3)31)15(8-2)43-24/h15-24H,7-10H2,1-6H3,(H,35,36)/t15?,16?,17?,18?,19-,20-,21-,22-,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 680.56 g/mol, XLogP of 2.49, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91560804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).