(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol

C11H21N3O5 — CID 89468055

IUPAC(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
SMILESCCCCO[C@@H]1C(N=[N+]=[N-])[C@@H](OC)OC(CO)[C@H]1O
InChIInChI=1S/C11H21N3O5/c1-3-4-5-18-10-8(13-14-12)11(17-2)19-7(6-15)9(10)16/h7-11,15-16H,3-6H2,1-2H3/t7?,8?,9-,10-,11+/m1/s1
InChIKeyDBAQNBGWKYZDCW-LKGNBDPISA-N
MW275.31 g/mol
LogP0.58
Rot. Bonds7

About (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol

(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol (PubChem CID 89468055) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
PubChem CID89468055
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
SMILESCCCCO[C@@H]1C(N=[N+]=[N-])[C@@H](OC)OC(CO)[C@H]1O
InChIInChI=1S/C11H21N3O5/c1-3-4-5-18-10-8(13-14-12)11(17-2)19-7(6-15)9(10)16/h7-11,15-16H,3-6H2,1-2H3/t7?,8?,9-,10-,11+/m1/s1
InChIKeyDBAQNBGWKYZDCW-LKGNBDPISA-N
XLogP0.58
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]oxan-3-ol
CID 59343128
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
CID 167593048
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
(2S,3R,4S,5R,6S)-5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 165349660
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 118910928

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol?
The IUPAC name of (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol (CID 89468055) is (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol.
What is the SMILES notation for (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol?
The canonical SMILES for (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol is CCCCO[C@@H]1C(N=[N+]=[N-])[C@@H](OC)OC(CO)[C@H]1O.
What is the InChIKey of (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol?
The InChIKey is DBAQNBGWKYZDCW-LKGNBDPISA-N. The full InChI is InChI=1S/C11H21N3O5/c1-3-4-5-18-10-8(13-14-12)11(17-2)19-7(6-15)9(10)16/h7-11,15-16H,3-6H2,1-2H3/t7?,8?,9-,10-,11+/m1/s1.
What are the key properties of (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol?
(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol has a molecular weight of 275.31 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol is sourced from PubChem (CID 89468055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).