[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

C35H40N4O8 — CID 162793550

About [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162793550) has the molecular formula C35H40N4O8 and a molecular weight of 644.73 g/mol. Its IUPAC name is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 162793550
• Molecular Formula: C35H40N4O8
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.28
• IUPAC Name: [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
• InChI: InChI=1S/C35H40N4O8/c1-4-19(2)34(44)46-26-16-24-31(43)30-25(42)15-22(18-41)45-33(30)29(23(6-5-13-40)21-10-12-38-28(37)14-21)32(24)47-35(26,3)11-9-20-7-8-27(36)39-17-20/h4,7-8,10,12,14-15,17,23,26,40-41,43H,5-6,9,11,13,16,18H2,1-3H3,(H2,36,39)(H2,37,38)/b19-4-/t23-,26-,35+/m1/s1
• InChIKey: ZLXHNUZKEGJNDL-PSUFGOHRSA-N
• XLogP: 4.05
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (CID 162793550) is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1.

What is the InChIKey of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is ZLXHNUZKEGJNDL-PSUFGOHRSA-N. The full InChI is InChI=1S/C35H40N4O8/c1-4-19(2)34(44)46-26-16-24-31(43)30-25(42)15-22(18-41)45-33(30)29(23(6-5-13-40)21-10-12-38-28(37)14-21)32(24)47-35(26,3)11-9-20-7-8-27(36)39-17-20/h4,7-8,10,12,14-15,17,23,26,40-41,43H,5-6,9,11,13,16,18H2,1-3H3,(H2,36,39)(H2,37,38)/b19-4-/t23-,26-,35+/m1/s1.

What are the key properties of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 644.73 g/mol, XLogP of 4.05, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162793550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).