(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol

C9H17N3O4 — CID 70914870

IUPAC(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
SMILESCC(C)[C@@H]1OC(CO)[C@@H](O)C(N=[N+]=[N-])C1O
InChIInChI=1S/C9H17N3O4/c1-4(2)9-8(15)6(11-12-10)7(14)5(3-13)16-9/h4-9,13-15H,3H2,1-2H3/t5?,6?,7-,8?,9+/m1/s1
InChIKeyRQEJQGQYCRYHLX-YJBNNMDESA-N
MW231.25 g/mol
LogP-0.20
Rot. Bonds3

About (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol

(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol (PubChem CID 70914870) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol.

Molecular Properties

Compound Name(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
PubChem CID70914870
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
SMILESCC(C)[C@@H]1OC(CO)[C@@H](O)C(N=[N+]=[N-])C1O
InChIInChI=1S/C9H17N3O4/c1-4(2)9-8(15)6(11-12-10)7(14)5(3-13)16-9/h4-9,13-15H,3H2,1-2H3/t5?,6?,7-,8?,9+/m1/s1
InChIKeyRQEJQGQYCRYHLX-YJBNNMDESA-N
XLogP-0.20
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-azido-6-(hydroxymethyl)oxane-2,3,5-triol
CID 12775534
(2R,3S,4R,5S)-4-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 90445154
(3S,4R,5S,6R)-3,4-diazido-6-(hydroxymethyl)oxane-2,5-diol
CID 10466374
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
(2S,4S,5R)-4-azido-2-chloro-6-(hydroxymethyl)oxane-3,5-diol
CID 140821044
(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118679943
2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170170074
[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 24858318
(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637
(2R,3S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 130197819
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol?
The IUPAC name of (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol (CID 70914870) is (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol.
What is the SMILES notation for (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol?
The canonical SMILES for (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol is CC(C)[C@@H]1OC(CO)[C@@H](O)C(N=[N+]=[N-])C1O.
What is the InChIKey of (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol?
The InChIKey is RQEJQGQYCRYHLX-YJBNNMDESA-N. The full InChI is InChI=1S/C9H17N3O4/c1-4(2)9-8(15)6(11-12-10)7(14)5(3-13)16-9/h4-9,13-15H,3H2,1-2H3/t5?,6?,7-,8?,9+/m1/s1.
What are the key properties of (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol?
(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol has a molecular weight of 231.25 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol is sourced from PubChem (CID 70914870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).