(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol

C12H16N4O6 — CID 100933502

IUPAC(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol
SMILESCOc1cccnc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H16N4O6/c1-20-6-3-2-4-14-11(6)22-12-8(15-16-13)10(19)9(18)7(5-17)21-12/h2-4,7-10,12,17-19H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyQKFXJNMAQHPHTR-GPTQDWHKSA-N
MW312.28 g/mol
LogP-0.41
Rot. Bonds5

About (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol

(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol (PubChem CID 100933502) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol
PubChem CID100933502
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol
SMILESCOc1cccnc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H16N4O6/c1-20-6-3-2-4-14-11(6)22-12-8(15-16-13)10(19)9(18)7(5-17)21-12/h2-4,7-10,12,17-19H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyQKFXJNMAQHPHTR-GPTQDWHKSA-N
XLogP-0.41
TPSA150.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 73084137
(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol
CID 118040296
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 126673257
2-[(3-bromo-2-pyridinyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134862019
(2S,3R,4S,5R,6S)-5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 165349660
[(2R,3R,4R,5S,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 56964836
[(3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 101340733
[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate
CID 134846397
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol (CID 100933502) is (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol is COc1cccnc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-].
What is the InChIKey of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol?
The InChIKey is QKFXJNMAQHPHTR-GPTQDWHKSA-N. The full InChI is InChI=1S/C12H16N4O6/c1-20-6-3-2-4-14-11(6)22-12-8(15-16-13)10(19)9(18)7(5-17)21-12/h2-4,7-10,12,17-19H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol has a molecular weight of 312.28 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol is sourced from PubChem (CID 100933502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).