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

C32H34N4O8 — CID 163080706

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

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate (PubChem CID 163080706) has the molecular formula C32H34N4O8 and a molecular weight of 602.64 g/mol. Its IUPAC name is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate
• PubChem CID: 163080706
• Molecular Formula: C32H34N4O8
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.24
• IUPAC Name: [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate
• SMILES: C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
• InChI: InChI=1S/C32H34N4O8/c1-3-19(15-37)31(41)43-24-13-21-28(40)27-23(39)12-20(16-38)42-30(27)22(10-18-7-9-35-26(34)11-18)29(21)44-32(24,2)8-6-17-4-5-25(33)36-14-17/h3-5,7,9,11-12,14,24,37-38,40H,6,8,10,13,15-16H2,1-2H3,(H2,33,36)(H2,34,35)/b19-3-/t24-,32+/m1/s1
• InChIKey: ZSSAQSQAXCIWGP-ZXJOZYNTSA-N
• XLogP: 2.71
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	2.71
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-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate?

The IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate (CID 163080706) is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate.

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

The canonical SMILES for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate is C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(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-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate?

The InChIKey is ZSSAQSQAXCIWGP-ZXJOZYNTSA-N. The full InChI is InChI=1S/C32H34N4O8/c1-3-19(15-37)31(41)43-24-13-21-28(40)27-23(39)12-20(16-38)42-30(27)22(10-18-7-9-35-26(34)11-18)29(21)44-32(24,2)8-6-17-4-5-25(33)36-14-17/h3-5,7,9,11-12,14,24,37-38,40H,6,8,10,13,15-16H2,1-2H3,(H2,33,36)(H2,34,35)/b19-3-/t24-,32+/m1/s1.

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

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 602.64 g/mol, XLogP of 2.71, 9 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-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 163080706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).