[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate

C38H39N6O7+ — CID 163138652

About [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate (PubChem CID 163138652) has the molecular formula C38H39N6O7+ and a molecular weight of 691.77 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate
• PubChem CID: 163138652
• Molecular Formula: C38H39N6O7+
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.29
• IUPAC Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]4C=C5C=CN=C5C4)c2)c1)C3
• InChI: InChI=1S/C38H38N6O7/c1-19-9-27(45)34-29(48-19)15-28-24(35(34)46)14-31(37(2,3)50-28)49-36(47)38(4)30(51-38)6-5-20-10-25(43-32(39)11-20)22-12-23(42-33(40)13-22)17-44-16-21-7-8-41-26(21)18-44/h7-13,15-16,30-31,46H,5-6,14,17-18H2,1-4H3,(H2,39,43)(H2,40,42)/p+1/t30-,31-,38-/m1/s1
• InChIKey: IYFLLIJUXOMPOU-SQQFMCCZSA-O
• XLogP: 3.09
• TPSA: 193.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

The IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate (CID 163138652) is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate.

What is the SMILES notation for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

The canonical SMILES for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]4C=C5C=CN=C5C4)c2)c1)C3.

What is the InChIKey of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

The InChIKey is IYFLLIJUXOMPOU-SQQFMCCZSA-O. The full InChI is InChI=1S/C38H38N6O7/c1-19-9-27(45)34-29(48-19)15-28-24(35(34)46)14-31(37(2,3)50-28)49-36(47)38(4)30(51-38)6-5-20-10-25(43-32(39)11-20)22-12-23(42-33(40)13-22)17-44-16-21-7-8-41-26(21)18-44/h7-13,15-16,30-31,46H,5-6,14,17-18H2,1-4H3,(H2,39,43)(H2,40,42)/p+1/t30-,31-,38-/m1/s1.

What are the key properties of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate?

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate has a molecular weight of 691.77 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 163138652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).