[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate

C19H31N3O12 — CID 57168772

IUPAC[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
SMILESC[C@@H](N)Cc1cn(C(=O)O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)cn1
InChIInChI=1S/C19H31N3O12/c1-7(20)2-8-3-22(6-21-8)19(30)33-16-12(26)10(5-24)32-18(15(16)29)34-17-14(28)13(27)11(25)9(4-23)31-17/h3,6-7,9-18,23-29H,2,4-5,20H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15-,16+,17-,18-/m1/s1
InChIKeyUFQARCOFKLQIMK-VLSMUBNESA-N
MW493.47 g/mol
LogP-4.62
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate (PubChem CID 57168772) has the molecular formula C19H31N3O12 and a molecular weight of 493.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
PubChem CID57168772
Molecular FormulaC19H31N3O12
Molecular Weight493.47 g/mol
Exact Mass493.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
SMILESC[C@@H](N)Cc1cn(C(=O)O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)cn1
InChIInChI=1S/C19H31N3O12/c1-7(20)2-8-3-22(6-21-8)19(30)33-16-12(26)10(5-24)32-18(15(16)29)34-17-14(28)13(27)11(25)9(4-23)31-17/h3,6-7,9-18,23-29H,2,4-5,20H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15-,16+,17-,18-/m1/s1
InChIKeyUFQARCOFKLQIMK-VLSMUBNESA-N
XLogP-4.62
TPSA239.44 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.47
LogP ≤ 5-4.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate (CID 57168772) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate is C[C@@H](N)Cc1cn(C(=O)O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)cn1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
The InChIKey is UFQARCOFKLQIMK-VLSMUBNESA-N. The full InChI is InChI=1S/C19H31N3O12/c1-7(20)2-8-3-22(6-21-8)19(30)33-16-12(26)10(5-24)32-18(15(16)29)34-17-14(28)13(27)11(25)9(4-23)31-17/h3,6-7,9-18,23-29H,2,4-5,20H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate?
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate has a molecular weight of 493.47 g/mol, XLogP of -4.62, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 57168772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).