2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one

C29H23N5O7PS+ — CID 163588623

IUPAC2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Sc3ccc4ccccc4c3)n(C34CC5(O[P+](O)(O)OCC5O3)C4O)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C29H22N5O7PS/c35-24-22-23(32-26-30-20(13-33(24)26)17-7-2-1-3-8-17)34(27(31-22)43-19-11-10-16-6-4-5-9-18(16)12-19)29-15-28(25(29)36)21(40-29)14-39-42(37,38)41-28/h1-13,21,25,36-38H,14-15H2/p+1
InChIKeyXKTWAFNCHIOUEL-UHFFFAOYSA-O
MW616.57 g/mol
LogP3.61
Rot. Bonds4

About 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one

2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 163588623) has the molecular formula C29H23N5O7PS+ and a molecular weight of 616.57 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID163588623
Molecular FormulaC29H23N5O7PS+
Molecular Weight616.57 g/mol
Exact Mass616.11
IUPAC Name2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Sc3ccc4ccccc4c3)n(C34CC5(O[P+](O)(O)OCC5O3)C4O)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C29H22N5O7PS/c35-24-22-23(32-26-30-20(13-33(24)26)17-7-2-1-3-8-17)34(27(31-22)43-19-11-10-16-6-4-5-9-18(16)12-19)29-15-28(25(29)36)21(40-29)14-39-42(37,38)41-28/h1-13,21,25,36-38H,14-15H2/p+1
InChIKeyXKTWAFNCHIOUEL-UHFFFAOYSA-O
XLogP3.61
TPSA156.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-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-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one (CID 163588623) is 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Sc3ccc4ccccc4c3)n(C34CC5(O[P+](O)(O)OCC5O3)C4O)c2nc2[nH]c(-c3ccccc3)cn12.
What is the InChIKey of 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is XKTWAFNCHIOUEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22N5O7PS/c35-24-22-23(32-26-30-20(13-33(24)26)17-7-2-1-3-8-17)34(27(31-22)43-19-11-10-16-6-4-5-9-18(16)12-19)29-15-28(25(29)36)21(40-29)14-39-42(37,38)41-28/h1-13,21,25,36-38H,14-15H2/p+1.
What are the key properties of 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one?
2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 616.57 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 163588623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).