2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione

C41H40N7O11+ — CID 163153182

About 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione

2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione (PubChem CID 163153182) has the molecular formula C41H40N7O11+ and a molecular weight of 806.81 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione
• PubChem CID: 163153182
• Molecular Formula: C41H40N7O11+
• Molecular Weight: 806.81 g/mol
• Exact Mass: 806.28
• IUPAC Name: 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione
• SMILES: [H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2Cc2cc3c(c(OCCO)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OCCc2ccnc(N)c2)C(=O)c2ccccc2C3=O)C(=O)N1
• InChI: InChI=1S/C41H39N7O11/c42-28-15-20(9-11-44-28)10-13-56-37-34(54)33(53)27(18-50)58-40(37)59-35-22(16-21-5-1-4-8-26(21)48-19-45-30-38(48)46-41(43)47-39(30)55)17-25-29(36(35)57-14-12-49)32(52)24-7-3-2-6-23(24)31(25)51/h1-9,11,15,17,27,33-34,37,40,49-50,53-54H,10,12-14,16,18-19H2,(H2,42,44)(H2,43,47,55)/p+1/t27-,33-,34+,37-,40+/m0/s1
• InChIKey: OCTSMYIGGYYUOT-ORAFZPGASA-O
• XLogP: -0.76
• TPSA: 273.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.81
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione?

The IUPAC name of 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione (CID 163153182) is 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione.

What is the SMILES notation for 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione?

The canonical SMILES for 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione is [H]/N=C1\N=C2C(=NC[NH+]2c2ccccc2Cc2cc3c(c(OCCO)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OCCc2ccnc(N)c2)C(=O)c2ccccc2C3=O)C(=O)N1.

What is the InChIKey of 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione?

The InChIKey is OCTSMYIGGYYUOT-ORAFZPGASA-O. The full InChI is InChI=1S/C41H39N7O11/c42-28-15-20(9-11-44-28)10-13-56-37-34(54)33(53)27(18-50)58-40(37)59-35-22(16-21-5-1-4-8-26(21)48-19-45-30-38(48)46-41(43)47-39(30)55)17-25-29(36(35)57-14-12-49)32(52)24-7-3-2-6-23(24)31(25)51/h1-9,11,15,17,27,33-34,37,40,49-50,53-54H,10,12-14,16,18-19H2,(H2,42,44)(H2,43,47,55)/p+1/t27-,33-,34+,37-,40+/m0/s1.

What are the key properties of 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione?

2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione has a molecular weight of 806.81 g/mol, XLogP of -0.76, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,5R,6S)-3-[2-(2-amino-4-pyridinyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2-hydroxyethoxy)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]anthracene-9,10-dione is sourced from PubChem (CID 163153182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).