1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C35H34N5O12+ — CID 163117206

IUPAC1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILES[H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2Cc2cc3c(c(OCCO)c2OC2OC(CO)C(O)C(O)C2O)C(=O)c2cc(CO)ccc2C3=O)C(=O)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)/p+1
InChIKeyAFRQPJIGBGTMBD-UHFFFAOYSA-O
MW716.68 g/mol
LogP-2.51
Rot. Bonds10

About 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163117206) has the molecular formula C35H34N5O12+ and a molecular weight of 716.68 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID163117206
Molecular FormulaC35H34N5O12+
Molecular Weight716.68 g/mol
Exact Mass716.22
IUPAC Name1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILES[H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2Cc2cc3c(c(OCCO)c2OC2OC(CO)C(O)C(O)C2O)C(=O)c2cc(CO)ccc2C3=O)C(=O)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)/p+1
InChIKeyAFRQPJIGBGTMBD-UHFFFAOYSA-O
XLogP-2.51
TPSA265.32 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 5-2.51
H-Bond Donors ≤ 59
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 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163117206) is 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2Cc2cc3c(c(OCCO)c2OC2OC(CO)C(O)C(O)C2O)C(=O)c2cc(CO)ccc2C3=O)C(=O)N1.
What is the InChIKey of 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is AFRQPJIGBGTMBD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 716.68 g/mol, XLogP of -2.51, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)-7-(hydroxymethyl)-3-[[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163117206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).