[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate

C40H43N6O8+ — CID 163151037

About [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate (PubChem CID 163151037) has the molecular formula C40H43N6O8+ and a molecular weight of 735.82 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate
• PubChem CID: 163151037
• Molecular Formula: C40H43N6O8+
• Molecular Weight: 735.82 g/mol
• Exact Mass: 735.31
• IUPAC Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]4C=C5C=CN=C5C4)c2)c1)C3
• InChI: InChI=1S/C40H42N6O8/c1-21-11-29(48)36-31(51-21)17-30-26(37(36)49)16-33(39(2,3)53-30)52-38(50)40(8-4-10-47)32(54-40)6-5-22-12-27(45-34(41)13-22)24-14-25(44-35(42)15-24)19-46-18-23-7-9-43-28(23)20-46/h7,9,11-15,17-18,32-33,47,49H,4-6,8,10,16,19-20H2,1-3H3,(H2,41,45)(H2,42,44)/p+1/t32-,33-,40+/m1/s1
• InChIKey: NIPRMABMYRCPJO-WFXWLMSVSA-O
• XLogP: 2.85
• TPSA: 213.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.82
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate?

The IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate (CID 163151037) is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-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] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate?

The canonical SMILES for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)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] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate?

The InChIKey is NIPRMABMYRCPJO-WFXWLMSVSA-O. The full InChI is InChI=1S/C40H42N6O8/c1-21-11-29(48)36-31(51-21)17-30-26(37(36)49)16-33(39(2,3)53-30)52-38(50)40(8-4-10-47)32(54-40)6-5-22-12-27(45-34(41)13-22)24-14-25(44-35(42)15-24)19-46-18-23-7-9-43-28(23)20-46/h7,9,11-15,17-18,32-33,47,49H,4-6,8,10,16,19-20H2,1-3H3,(H2,41,45)(H2,42,44)/p+1/t32-,33-,40+/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] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate?

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate has a molecular weight of 735.82 g/mol, XLogP of 2.85, 11 rotatable bonds, 5 hydrogen bond donors, and 13 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] (2S,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-(3-hydroxypropyl)oxirane-2-carboxylate is sourced from PubChem (CID 163151037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).