3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid

C29H44N5O12+ — CID 163182540

About 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid

3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid (PubChem CID 163182540) has the molecular formula C29H44N5O12+ and a molecular weight of 654.69 g/mol. Its IUPAC name is 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid
• PubChem CID: 163182540
• Molecular Formula: C29H44N5O12+
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.30
• IUPAC Name: 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCNC)OC=C(C(=O)OC)[C@H]1/C=C/C1=C(N/C(N)=N/C)C(C(=O)O)=C[NH+](CCO)C1
• InChI: InChI=1S/C29H43N5O12/c1-5-16-17(7-6-15-10-34(8-9-35)11-18(25(39)40)21(15)33-29(30)32-3)19(26(41)42-4)13-43-27(16)46-28-24(44-14-31-2)23(38)22(37)20(12-36)45-28/h5-7,11,13,16-17,20,22-24,27-28,31,35-38H,1,8-10,12,14H2,2-4H3,(H,39,40)(H3,30,32,33)/p+1/b7-6+/t16-,17+,20-,22-,23+,24-,27+,28+/m1/s1
• InChIKey: ZRHKJPMXSSLOHN-DEGNUYRVSA-O
• XLogP: -3.96
• TPSA: 248.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The IUPAC name of 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid (CID 163182540) is 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid.

What is the SMILES notation for 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The canonical SMILES for 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCNC)OC=C(C(=O)OC)[C@H]1/C=C/C1=C(N/C(N)=N/C)C(C(=O)O)=C[NH+](CCO)C1.

What is the InChIKey of 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The InChIKey is ZRHKJPMXSSLOHN-DEGNUYRVSA-O. The full InChI is InChI=1S/C29H43N5O12/c1-5-16-17(7-6-15-10-34(8-9-35)11-18(25(39)40)21(15)33-29(30)32-3)19(26(41)42-4)13-43-27(16)46-28-24(44-14-31-2)23(38)22(37)20(12-36)45-28/h5-7,11,13,16-17,20,22-24,27-28,31,35-38H,1,8-10,12,14H2,2-4H3,(H,39,40)(H3,30,32,33)/p+1/b7-6+/t16-,17+,20-,22-,23+,24-,27+,28+/m1/s1.

What are the key properties of 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid has a molecular weight of 654.69 g/mol, XLogP of -3.96, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 163182540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).