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

C35H33N5O12 — CID 163117203

IUPAC3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESNC1=NC(=O)C2=NCN(c3ccccc3Cc3cc4c(c(OCCO)c3OC3OC(CO)C(O)C(O)C3O)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)
InChIKeyAFRQPJIGBGTMBD-UHFFFAOYSA-N
MW715.67 g/mol
LogP-1.43
Rot. Bonds10

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

3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163117203) has the molecular formula C35H33N5O12 and a molecular weight of 715.67 g/mol. Its IUPAC name is 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID163117203
Molecular FormulaC35H33N5O12
Molecular Weight715.67 g/mol
Exact Mass715.21
IUPAC Name3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESNC1=NC(=O)C2=NCN(c3ccccc3Cc3cc4c(c(OCCO)c3OC3OC(CO)C(O)C(O)C3O)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)
InChIKeyAFRQPJIGBGTMBD-UHFFFAOYSA-N
XLogP-1.43
TPSA266.62 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.67
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163117203) is 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is NC1=NC(=O)C2=NCN(c3ccccc3Cc3cc4c(c(OCCO)c3OC3OC(CO)C(O)C(O)C3O)C(=O)c3cc(CO)ccc3C4=O)C2=N1.
What is the InChIKey of 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is AFRQPJIGBGTMBD-UHFFFAOYSA-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).
What are the key properties of 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 715.67 g/mol, XLogP of -1.43, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-7-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).