tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C21H35N9O9 — CID 176652100

IUPACtert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cn(C2[C@@H](OCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N9O9/c1-20(2,3)38-18(34)25-17(26-19(35)39-21(4,5)6)23-7-11-8-30(29-27-11)13-15(33)14(32)12(9-31)37-16(13)36-10-24-28-22/h8,12-16,31-33H,7,9-10H2,1-6H3,(H2,23,25,26,34,35)/t12?,13?,14-,15-,16+/m1/s1
InChIKeySYLGOQXMZIIBEO-PEHJNBARSA-N
MW557.57 g/mol
LogP0.45
Rot. Bonds7

About tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 176652100) has the molecular formula C21H35N9O9 and a molecular weight of 557.57 g/mol. Its IUPAC name is tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID176652100
Molecular FormulaC21H35N9O9
Molecular Weight557.57 g/mol
Exact Mass557.26
IUPAC Nametert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cn(C2[C@@H](OCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N9O9/c1-20(2,3)38-18(34)25-17(26-19(35)39-21(4,5)6)23-7-11-8-30(29-27-11)13-15(33)14(32)12(9-31)37-16(13)36-10-24-28-22/h8,12-16,31-33H,7,9-10H2,1-6H3,(H2,23,25,26,34,35)/t12?,13?,14-,15-,16+/m1/s1
InChIKeySYLGOQXMZIIBEO-PEHJNBARSA-N
XLogP0.45
TPSA247.64 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 176652100) is tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1cn(C2[C@@H](OCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is SYLGOQXMZIIBEO-PEHJNBARSA-N. The full InChI is InChI=1S/C21H35N9O9/c1-20(2,3)38-18(34)25-17(26-19(35)39-21(4,5)6)23-7-11-8-30(29-27-11)13-15(33)14(32)12(9-31)37-16(13)36-10-24-28-22/h8,12-16,31-33H,7,9-10H2,1-6H3,(H2,23,25,26,34,35)/t12?,13?,14-,15-,16+/m1/s1.
What are the key properties of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 557.57 g/mol, XLogP of 0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 176652100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).