(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol

C14H18N6O5 — CID 153286459

IUPAC(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol
SMILESCOc1ccc(C[C@@]2(O)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H18N6O5/c1-24-9-4-2-8(3-5-9)6-14(23)13(18-20-16)12(22)11(17-19-15)10(7-21)25-14/h2-5,10-13,21-23H,6-7H2,1H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyJVGMNJXWYADLDT-PEBLQZBPSA-N
MW350.34 g/mol
LogP1.04
Rot. Bonds6

About (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol

(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol (PubChem CID 153286459) has the molecular formula C14H18N6O5 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol
PubChem CID153286459
Molecular FormulaC14H18N6O5
Molecular Weight350.34 g/mol
Exact Mass350.13
IUPAC Name(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol
SMILESCOc1ccc(C[C@@]2(O)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H18N6O5/c1-24-9-4-2-8(3-5-9)6-14(23)13(18-20-16)12(22)11(17-19-15)10(7-21)25-14/h2-5,10-13,21-23H,6-7H2,1H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyJVGMNJXWYADLDT-PEBLQZBPSA-N
XLogP1.04
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol?
The IUPAC name of (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol (CID 153286459) is (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol?
The canonical SMILES for (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol is COc1ccc(C[C@@]2(O)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol?
The InChIKey is JVGMNJXWYADLDT-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H18N6O5/c1-24-9-4-2-8(3-5-9)6-14(23)13(18-20-16)12(22)11(17-19-15)10(7-21)25-14/h2-5,10-13,21-23H,6-7H2,1H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol?
(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol has a molecular weight of 350.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol is sourced from PubChem (CID 153286459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).