(2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H15N3O6 — CID 101062813

IUPAC(2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[3H]c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1N=[N+]=[N-]
InChIInChI=1S/C12H15N3O6/c13-15-14-6-1-3-7(4-2-6)20-12-11(19)10(18)9(17)8(5-16)21-12/h1-4,8-12,16-19H,5H2/t8-,9+,10+,11-,12+/m1/s1/i1T
InChIKeyXNEQKXXRWVEJND-BTTULOJASA-N
MW299.28 g/mol
LogP-0.19
Rot. Bonds4

About (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101062813) has the molecular formula C12H15N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101062813
Molecular FormulaC12H15N3O6
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[3H]c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1N=[N+]=[N-]
InChIInChI=1S/C12H15N3O6/c13-15-14-6-1-3-7(4-2-6)20-12-11(19)10(18)9(17)8(5-16)21-12/h1-4,8-12,16-19H,5H2/t8-,9+,10+,11-,12+/m1/s1/i1T
InChIKeyXNEQKXXRWVEJND-BTTULOJASA-N
XLogP-0.19
TPSA148.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46905129
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
CID 126968673
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101062813) is (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is [3H]c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1N=[N+]=[N-].
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XNEQKXXRWVEJND-BTTULOJASA-N. The full InChI is InChI=1S/C12H15N3O6/c13-15-14-6-1-3-7(4-2-6)20-12-11(19)10(18)9(17)8(5-16)21-12/h1-4,8-12,16-19H,5H2/t8-,9+,10+,11-,12+/m1/s1/i1T.
What are the key properties of (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 299.28 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101062813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).