N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide

C8H14N4O5 — CID 155589487

IUPACN-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide
SMILES[2H]CC(=O)N[C@H]1C(O)O[C@H](CN=[N+]=[N-])[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14N4O5/c1-3(13)11-5-7(15)6(14)4(2-10-12-9)17-8(5)16/h4-8,14-16H,2H2,1H3,(H,11,13)/t4-,5-,6+,7-,8?/m1/s1/i1D
InChIKeyJBCJECOTKGFRTM-VROAPGSBSA-N
MW247.23 g/mol
LogP-1.76
Rot. Bonds4

About N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide

N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide (PubChem CID 155589487) has the molecular formula C8H14N4O5 and a molecular weight of 247.23 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide
PubChem CID155589487
Molecular FormulaC8H14N4O5
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC NameN-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide
SMILES[2H]CC(=O)N[C@H]1C(O)O[C@H](CN=[N+]=[N-])[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14N4O5/c1-3(13)11-5-7(15)6(14)4(2-10-12-9)17-8(5)16/h4-8,14-16H,2H2,1H3,(H,11,13)/t4-,5-,6+,7-,8?/m1/s1/i1D
InChIKeyJBCJECOTKGFRTM-VROAPGSBSA-N
XLogP-1.76
TPSA147.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-deuterio-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 87327612
(2R,4R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 153454209
[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
CID 122493863
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152
(3S,5S)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 130471812
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
2-azido-N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718648
2-azido-N-[(2R,3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91032840
2-azido-N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101272161

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide?
The IUPAC name of N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide (CID 155589487) is N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide is [2H]CC(=O)N[C@H]1C(O)O[C@H](CN=[N+]=[N-])[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide?
The InChIKey is JBCJECOTKGFRTM-VROAPGSBSA-N. The full InChI is InChI=1S/C8H14N4O5/c1-3(13)11-5-7(15)6(14)4(2-10-12-9)17-8(5)16/h4-8,14-16H,2H2,1H3,(H,11,13)/t4-,5-,6+,7-,8?/m1/s1/i1D.
What are the key properties of N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide?
N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide has a molecular weight of 247.23 g/mol, XLogP of -1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide is sourced from PubChem (CID 155589487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).