(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane

C11H21N3O2 — CID 59036365

IUPAC(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane
SMILES[2H]C([3H])OC[C@H]1O[C@H](CN=[N+]=[N-])[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H21N3O2/c1-7-8(2)10(5-13-14-12)16-11(6-15-4)9(7)3/h7-11H,5-6H2,1-4H3/t7-,8-,9+,10-,11-/m1/s1/i4TD/t4?,7-,8-,9+,10-,11-
InChIKeyKQAGWIMDNNWZKG-OPGBKRKOSA-N
MW230.32 g/mol
LogP2.62
Rot. Bonds5

About (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane

(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane (PubChem CID 59036365) has the molecular formula C11H21N3O2 and a molecular weight of 230.32 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane
PubChem CID59036365
Molecular FormulaC11H21N3O2
Molecular Weight230.32 g/mol
Exact Mass230.18
IUPAC Name(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane
SMILES[2H]C([3H])OC[C@H]1O[C@H](CN=[N+]=[N-])[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H21N3O2/c1-7-8(2)10(5-13-14-12)16-11(6-15-4)9(7)3/h7-11H,5-6H2,1-4H3/t7-,8-,9+,10-,11-/m1/s1/i4TD/t4?,7-,8-,9+,10-,11-
InChIKeyKQAGWIMDNNWZKG-OPGBKRKOSA-N
XLogP2.62
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane?
The IUPAC name of (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane (CID 59036365) is (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane is [2H]C([3H])OC[C@H]1O[C@H](CN=[N+]=[N-])[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane?
The InChIKey is KQAGWIMDNNWZKG-OPGBKRKOSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-7-8(2)10(5-13-14-12)16-11(6-15-4)9(7)3/h7-11H,5-6H2,1-4H3/t7-,8-,9+,10-,11-/m1/s1/i4TD/t4?,7-,8-,9+,10-,11-.
What are the key properties of (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane?
(2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane has a molecular weight of 230.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-(azidomethyl)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane is sourced from PubChem (CID 59036365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).