(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol

C25H50N4O5 — CID 130187897

IUPAC(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOCCCO[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N
InChIInChI=1S/C25H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-18-16-19-33-25-22(26)24(31)23(30)21(34-25)20-28-29-27/h21-25,30-31H,2-20,26H2,1H3/t21?,22?,23-,24-,25-/m1/s1
InChIKeyKXLFHCWLFSNWSH-LJZRNWMHSA-N
MW486.70 g/mol
LogP4.98
Rot. Bonds22

About (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol

(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol (PubChem CID 130187897) has the molecular formula C25H50N4O5 and a molecular weight of 486.70 g/mol. Its IUPAC name is (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol
PubChem CID130187897
Molecular FormulaC25H50N4O5
Molecular Weight486.70 g/mol
Exact Mass486.38
IUPAC Name(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCOCCCO[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N
InChIInChI=1S/C25H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-18-16-19-33-25-22(26)24(31)23(30)21(34-25)20-28-29-27/h21-25,30-31H,2-20,26H2,1H3/t21?,22?,23-,24-,25-/m1/s1
InChIKeyKXLFHCWLFSNWSH-LJZRNWMHSA-N
XLogP4.98
TPSA142.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol
CID 130187895
(2R,3S,4R,5R,6R)-5-amino-6-butoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 10879084
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-pentoxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 175295521
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol
CID 50940543
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol?
The IUPAC name of (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol (CID 130187897) is (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol?
The canonical SMILES for (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol is CCCCCCCCCCCCCCCCOCCCO[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N.
What is the InChIKey of (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol?
The InChIKey is KXLFHCWLFSNWSH-LJZRNWMHSA-N. The full InChI is InChI=1S/C25H50N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-18-16-19-33-25-22(26)24(31)23(30)21(34-25)20-28-29-27/h21-25,30-31H,2-20,26H2,1H3/t21?,22?,23-,24-,25-/m1/s1.
What are the key properties of (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol?
(3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol has a molecular weight of 486.70 g/mol, XLogP of 4.98, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-5-amino-2-(azidomethyl)-6-(3-hexadecoxypropoxy)oxane-3,4-diol is sourced from PubChem (CID 130187897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).