tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate

C17H29N7O9 — CID 118563874

IUPACtert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N=[N+]=[N-])[C@H](O)C1O
InChIInChI=1S/C17H29N7O9/c1-17(2,3)33-16(30)20-6-4-7(21-23-18)14(13(29)10(6)26)32-15-9(22-24-19)12(28)11(27)8(5-25)31-15/h6-15,25-29H,4-5H2,1-3H3,(H,20,30)/t6-,7?,8?,9?,10?,11-,12-,13-,14-,15-/m1/s1
InChIKeyZMPOSHSHZPCSSM-FPEADFNNSA-N
MW475.46 g/mol
LogP-0.81
Rot. Bonds6

About tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate

tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate (PubChem CID 118563874) has the molecular formula C17H29N7O9 and a molecular weight of 475.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate
PubChem CID118563874
Molecular FormulaC17H29N7O9
Molecular Weight475.46 g/mol
Exact Mass475.20
IUPAC Nametert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N=[N+]=[N-])[C@H](O)C1O
InChIInChI=1S/C17H29N7O9/c1-17(2,3)33-16(30)20-6-4-7(21-23-18)14(13(29)10(6)26)32-15-9(22-24-19)12(28)11(27)8(5-25)31-15/h6-15,25-29H,4-5H2,1-3H3,(H,20,30)/t6-,7?,8?,9?,10?,11-,12-,13-,14-,15-/m1/s1
InChIKeyZMPOSHSHZPCSSM-FPEADFNNSA-N
XLogP-0.81
TPSA255.46 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500475.46
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate with MolForge

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Related Compounds

(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566220
(2S)-4-azido-N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 71017325
(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 126675808
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738
tert-butyl N-[(2R,4R,5S)-6-(aminomethyl)-2-[(1R,2R,4R)-2,3-dihydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl]carbamate
CID 140529248
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
tert-butyl N-[(1R,3R)-3-[(2S,4R,5R)-5-(azidomethyl)-4-[(2R,6S)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-4-[(2S,4R)-6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl]oxy-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 58160591
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 118912260
tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
CID 121422157
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate (CID 118563874) is tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N=[N+]=[N-])[C@H](O)C1O.
What is the InChIKey of tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate?
The InChIKey is ZMPOSHSHZPCSSM-FPEADFNNSA-N. The full InChI is InChI=1S/C17H29N7O9/c1-17(2,3)33-16(30)20-6-4-7(21-23-18)14(13(29)10(6)26)32-15-9(22-24-19)12(28)11(27)8(5-25)31-15/h6-15,25-29H,4-5H2,1-3H3,(H,20,30)/t6-,7?,8?,9?,10?,11-,12-,13-,14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate?
tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate has a molecular weight of 475.46 g/mol, XLogP of -0.81, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate is sourced from PubChem (CID 118563874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).