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

C38H43N5O11 — CID 163117617

IUPAC3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESNC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(OCCO)c3OC3OC(C5(O)CCCC5)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2N1
InChIInChI=1S/C38H43N5O11/c39-37-41-34-25(35(50)42-37)40-17-43(34)23-10-4-1-7-18(23)15-19-16-22-24(27(46)21-9-3-2-8-20(21)26(22)45)32(52-14-13-44)31(19)53-36-30(49)28(47)29(48)33(54-36)38(51)11-5-6-12-38/h1-4,7-10,16,25,28-30,33-34,36-37,40-41,44,47-49,51H,5-6,11-15,17,39H2,(H,42,50)
InChIKeyAJLYHAZESMSDGM-UHFFFAOYSA-N
MW745.79 g/mol
LogP-1.06
Rot. Bonds9

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

3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163117617) has the molecular formula C38H43N5O11 and a molecular weight of 745.79 g/mol. Its IUPAC name is 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID163117617
Molecular FormulaC38H43N5O11
Molecular Weight745.79 g/mol
Exact Mass745.30
IUPAC Name3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESNC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(OCCO)c3OC3OC(C5(O)CCCC5)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2N1
InChIInChI=1S/C38H43N5O11/c39-37-41-34-25(35(50)42-37)40-17-43(34)23-10-4-1-7-18(23)15-19-16-22-24(27(46)21-9-3-2-8-20(21)26(22)45)32(52-14-13-44)31(19)53-36-30(49)28(47)29(48)33(54-36)38(51)11-5-6-12-38/h1-4,7-10,16,25,28-30,33-34,36-37,40-41,44,47-49,51H,5-6,11-15,17,39H2,(H,42,50)
InChIKeyAJLYHAZESMSDGM-UHFFFAOYSA-N
XLogP-1.06
TPSA245.40 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.79
LogP ≤ 5-1.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163117617) is 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione is NC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(OCCO)c3OC3OC(C5(O)CCCC5)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2N1.
What is the InChIKey of 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is AJLYHAZESMSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O11/c39-37-41-34-25(35(50)42-37)40-17-43(34)23-10-4-1-7-18(23)15-19-16-22-24(27(46)21-9-3-2-8-20(21)26(22)45)32(52-14-13-44)31(19)53-36-30(49)28(47)29(48)33(54-36)38(51)11-5-6-12-38/h1-4,7-10,16,25,28-30,33-34,36-37,40-41,44,47-49,51H,5-6,11-15,17,39H2,(H,42,50).
What are the key properties of 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione?
3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 745.79 g/mol, XLogP of -1.06, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-(2-hydroxyethoxy)-2-[3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163117617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).