9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate

C36H33N5O12 — CID 163170494

About 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate

9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (PubChem CID 163170494) has the molecular formula C36H33N5O12 and a molecular weight of 727.68 g/mol. Its IUPAC name is 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate.

Molecular Properties

• Compound Name: 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
• PubChem CID: 163170494
• Molecular Formula: C36H33N5O12
• Molecular Weight: 727.68 g/mol
• Exact Mass: 727.21
• IUPAC Name: 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
• SMILES: [H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3Cc3cc4c(c(OCC(O)CC=O)c3OC3OC(CO)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2=N1
• InChI: InChI=1S/C36H33N5O12/c37-36-39-33-25(34(50)40-36)38-15-41(33)22-8-4-1-5-16(22)11-17-12-21-24(27(46)20-7-3-2-6-19(20)26(21)45)32(51-14-18(44)9-10-42)31(17)53-35-30(49)29(48)28(47)23(13-43)52-35/h1-8,10,12,18,23,28-30,35,43-44,47-49H,9,11,13-15H2,(H2,37,40,50)
• InChIKey: VEIVEDHOAJOHSU-UHFFFAOYSA-N
• XLogP: -2.41
• TPSA: 268.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.68
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?

The IUPAC name of 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (CID 163170494) is 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate.

What is the SMILES notation for 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?

The canonical SMILES for 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate is [H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3Cc3cc4c(c(OCC(O)CC=O)c3OC3OC(CO)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2=N1.

What is the InChIKey of 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?

The InChIKey is VEIVEDHOAJOHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O12/c37-36-39-33-25(34(50)40-36)38-15-41(33)22-8-4-1-5-16(22)11-17-12-21-24(27(46)20-7-3-2-6-19(20)26(21)45)32(51-14-18(44)9-10-42)31(17)53-35-30(49)29(48)28(47)23(13-43)52-35/h1-8,10,12,18,23,28-30,35,43-44,47-49H,9,11,13-15H2,(H2,37,40,50).

What are the key properties of 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?

9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate has a molecular weight of 727.68 g/mol, XLogP of -2.41, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate is sourced from PubChem (CID 163170494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).