9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate

C35H33N5O11 — CID 163169282

IUPAC9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3[C@H](CCCO)c3cc4c(c(O)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1
InChIInChI=1S/C35H33N5O11/c36-35-38-32-24(33(49)39-35)37-14-40(32)21-10-4-3-6-16(21)15(9-5-11-41)19-12-20-23(26(44)18-8-2-1-7-17(18)25(20)43)28(46)31(19)51-34-30(48)29(47)27(45)22(13-42)50-34/h1-4,6-8,10,12,15,22,27,29-30,34,41-42,45-48H,5,9,11,13-14H2,(H2,36,39,49)/t15-,22-,27-,29+,30-,34-/m0/s1
InChIKeyBEQNGTOOXPOQCE-DBCHBBDZSA-N
MW699.67 g/mol
LogP-1.72
Rot. Bonds9

About 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate

9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (PubChem CID 163169282) has the molecular formula C35H33N5O11 and a molecular weight of 699.67 g/mol. Its IUPAC name is 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate.

Molecular Properties

Compound Name9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
PubChem CID163169282
Molecular FormulaC35H33N5O11
Molecular Weight699.67 g/mol
Exact Mass699.22
IUPAC Name9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3[C@H](CCCO)c3cc4c(c(O)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1
InChIInChI=1S/C35H33N5O11/c36-35-38-32-24(33(49)39-35)37-14-40(32)21-10-4-3-6-16(21)15(9-5-11-41)19-12-20-23(26(44)18-8-2-1-7-17(18)25(20)43)28(46)31(19)51-34-30(48)29(47)27(45)22(13-42)50-34/h1-4,6-8,10,12,15,22,27,29-30,34,41-42,45-48H,5,9,11,13-14H2,(H2,36,39,49)/t15-,22-,27-,29+,30-,34-/m0/s1
InChIKeyBEQNGTOOXPOQCE-DBCHBBDZSA-N
XLogP-1.72
TPSA262.41 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.67
LogP ≤ 5-1.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate with MolForge

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Related Compounds

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
3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal
CID 163162996
(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
CID 163140610
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317
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
2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate
CID 163171913
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827258
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827260
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163169841

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The IUPAC name of 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (CID 163169282) is 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate.
What is the SMILES notation for 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The canonical SMILES for 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate is [H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3[C@H](CCCO)c3cc4c(c(O)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1.
What is the InChIKey of 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The InChIKey is BEQNGTOOXPOQCE-DBCHBBDZSA-N. The full InChI is InChI=1S/C35H33N5O11/c36-35-38-32-24(33(49)39-35)37-14-40(32)21-10-4-3-6-16(21)15(9-5-11-41)19-12-20-23(26(44)18-8-2-1-7-17(18)25(20)43)28(46)31(19)51-34-30(48)29(47)27(45)22(13-42)50-34/h1-4,6-8,10,12,15,22,27,29-30,34,41-42,45-48H,5,9,11,13-14H2,(H2,36,39,49)/t15-,22-,27-,29+,30-,34-/m0/s1.
What are the key properties of 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate has a molecular weight of 699.67 g/mol, XLogP of -1.72, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate is sourced from PubChem (CID 163169282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).