2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C32H23N5O6 — CID 69294320

IUPAC2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1nc2nc[nH]c2c(=O)n1Cc1ccccc1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C12H11N5O/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;13-12-16-10-9(14-7-15-10)11(18)17(12)6-8-4-2-1-3-5-8/h1-10,21-22H;1-5,7H,6H2,(H2,13,16)(H,14,15)
InChIKeyHOKBDIVSIOJNTM-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.42
Rot. Bonds2

About 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 69294320) has the molecular formula C32H23N5O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID69294320
Molecular FormulaC32H23N5O6
Molecular Weight573.57 g/mol
Exact Mass573.16
IUPAC Name2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1nc2nc[nH]c2c(=O)n1Cc1ccccc1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C12H11N5O/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;13-12-16-10-9(14-7-15-10)11(18)17(12)6-8-4-2-1-3-5-8/h1-10,21-22H;1-5,7H,6H2,(H2,13,16)(H,14,15)
InChIKeyHOKBDIVSIOJNTM-UHFFFAOYSA-N
XLogP4.42
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one 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 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 69294320) is 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is Nc1nc2nc[nH]c2c(=O)n1Cc1ccccc1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HOKBDIVSIOJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C12H11N5O/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;13-12-16-10-9(14-7-15-10)11(18)17(12)6-8-4-2-1-3-5-8/h1-10,21-22H;1-5,7H,6H2,(H2,13,16)(H,14,15).
What are the key properties of 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 573.57 g/mol, XLogP of 4.42, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 69294320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).