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

C35H33N5O12 — CID 163117204

IUPAC9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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(OCCO)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3cc(CO)ccc3C4=O)C2=N1
InChIInChI=1S/C35H33N5O12/c36-35-38-32-24(33(49)39-35)37-14-40(32)21-4-2-1-3-16(21)10-17-11-20-23(26(45)19-9-15(12-42)5-6-18(19)25(20)44)31(50-8-7-41)30(17)52-34-29(48)28(47)27(46)22(13-43)51-34/h1-6,9,11,22,27-29,34,41-43,46-48H,7-8,10,12-14H2,(H2,36,39,49)/t22-,27-,28+,29-,34-/m0/s1
InChIKeyAFRQPJIGBGTMBD-AZXIHFFVSA-N
MW715.67 g/mol
LogP-2.87
Rot. Bonds10

About 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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 163117204) has the molecular formula C35H33N5O12 and a molecular weight of 715.67 g/mol. Its IUPAC name is 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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 Name9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
PubChem CID163117204
Molecular FormulaC35H33N5O12
Molecular Weight715.67 g/mol
Exact Mass715.21
IUPAC Name9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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(OCCO)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3cc(CO)ccc3C4=O)C2=N1
InChIInChI=1S/C35H33N5O12/c36-35-38-32-24(33(49)39-35)37-14-40(32)21-4-2-1-3-16(21)10-17-11-20-23(26(45)19-9-15(12-42)5-6-18(19)25(20)44)31(50-8-7-41)30(17)52-34-29(48)28(47)27(46)22(13-43)51-34/h1-6,9,11,22,27-29,34,41-43,46-48H,7-8,10,12-14H2,(H2,36,39,49)/t22-,27-,28+,29-,34-/m0/s1
InChIKeyAFRQPJIGBGTMBD-AZXIHFFVSA-N
XLogP-2.87
TPSA271.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.67
LogP ≤ 5-2.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (CID 163117204) is 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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(OCCO)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3cc(CO)ccc3C4=O)C2=N1.
What is the InChIKey of 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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 AFRQPJIGBGTMBD-AZXIHFFVSA-N. The full InChI is InChI=1S/C35H33N5O12/c36-35-38-32-24(33(49)39-35)37-14-40(32)21-4-2-1-3-16(21)10-17-11-20-23(26(45)19-9-15(12-42)5-6-18(19)25(20)44)31(50-8-7-41)30(17)52-34-29(48)28(47)27(46)22(13-43)51-34/h1-6,9,11,22,27-29,34,41-43,46-48H,7-8,10,12-14H2,(H2,36,39,49)/t22-,27-,28+,29-,34-/m0/s1.
What are the key properties of 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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 715.67 g/mol, XLogP of -2.87, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-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 163117204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).