(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane

C19H34ClN9O4 — CID 123600464

IUPAC(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane
SMILESCCC1O[C@H](O[C@@H]2C(CN=[N+]=[N-])O[C@H](OC)[C@@H](N=[N+]=[N-])C2C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1C.CCCl
InChIInChI=1S/C17H29N9O4.C2H5Cl/c1-6-11-8(2)9(3)13(22-25-19)17(28-11)30-15-10(4)14(23-26-20)16(27-5)29-12(15)7-21-24-18;1-2-3/h8-17H,6-7H2,1-5H3;2H2,1H3/t8-,9?,10?,11?,12?,13-,14-,15-,16-,17+;/m0./s1
InChIKeyVZNHHWLYPCYWBZ-WLCPLWCJSA-N
MW487.99 g/mol
LogP5.70
Rot. Bonds8

About (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane

(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane (PubChem CID 123600464) has the molecular formula C19H34ClN9O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane.

Molecular Properties

Compound Name(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane
PubChem CID123600464
Molecular FormulaC19H34ClN9O4
Molecular Weight487.99 g/mol
Exact Mass487.24
IUPAC Name(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane
SMILESCCC1O[C@H](O[C@@H]2C(CN=[N+]=[N-])O[C@H](OC)[C@@H](N=[N+]=[N-])C2C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1C.CCCl
InChIInChI=1S/C17H29N9O4.C2H5Cl/c1-6-11-8(2)9(3)13(22-25-19)17(28-11)30-15-10(4)14(23-26-20)16(27-5)29-12(15)7-21-24-18;1-2-3/h8-17H,6-7H2,1-5H3;2H2,1H3/t8-,9?,10?,11?,12?,13-,14-,15-,16-,17+;/m0./s1
InChIKeyVZNHHWLYPCYWBZ-WLCPLWCJSA-N
XLogP5.70
TPSA183.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(3R,4R)-3-[(2S,4S,5R)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-2,4,5,6-tetramethyloxane
CID 59979643
(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 118944847
(2R,3S,4S,5R,6S)-2-(azidomethyl)-3,4,5,6-tetramethoxyoxane
CID 101153108
[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate
CID 118944828
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[(2R,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6R)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 58302095
(3S,4R,6S)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 158492021
(3R,4S,6R)-5-azido-2-(azidomethyl)-6-(3-hexadecoxy-2-methoxypropoxy)-3,4-dimethyloxane
CID 130187926
(2S,3R,4S,5S,6R)-5-azido-2-[(2R,3S,4R,5R,6R)-5-azido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4-diol
CID 11535111
[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 58242428
[(2R,3R,4R,5R,6R)-4-acetyloxy-6-[(1R,2S,3S,4R,5S,6S)-5-acetyloxy-2,4-diazido-3,6-dihydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
CID 102321964
(2S,3R,5R)-2-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 167566265
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane?
The IUPAC name of (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane (CID 123600464) is (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane.
What is the SMILES notation for (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane?
The canonical SMILES for (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane is CCC1O[C@H](O[C@@H]2C(CN=[N+]=[N-])O[C@H](OC)[C@@H](N=[N+]=[N-])C2C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1C.CCCl.
What is the InChIKey of (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane?
The InChIKey is VZNHHWLYPCYWBZ-WLCPLWCJSA-N. The full InChI is InChI=1S/C17H29N9O4.C2H5Cl/c1-6-11-8(2)9(3)13(22-25-19)17(28-11)30-15-10(4)14(23-26-20)16(27-5)29-12(15)7-21-24-18;1-2-3/h8-17H,6-7H2,1-5H3;2H2,1H3/t8-,9?,10?,11?,12?,13-,14-,15-,16-,17+;/m0./s1.
What are the key properties of (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane?
(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane has a molecular weight of 487.99 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane is sourced from PubChem (CID 123600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).