2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione

C23H25N5O5S — CID 87666361

IUPAC2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO
InChIInChI=1S/C15H15NO3S.C8H10N4O2/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-10,15,18H,11H2,(H,16,17);4H,1-3H3
InChIKeyHSWMMSAYHZVSMV-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.00
Rot. Bonds5

About 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione

2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione (PubChem CID 87666361) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione
PubChem CID87666361
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO
InChIInChI=1S/C15H15NO3S.C8H10N4O2/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-10,15,18H,11H2,(H,16,17);4H,1-3H3
InChIKeyHSWMMSAYHZVSMV-UHFFFAOYSA-N
XLogP1.00
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
1,3,7-trimethylpurine-2,6-dione
CID 131953138
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione (CID 87666361) is 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO.
What is the InChIKey of 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is HSWMMSAYHZVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S.C8H10N4O2/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-10,15,18H,11H2,(H,16,17);4H,1-3H3.
What are the key properties of 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione?
2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 483.55 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfinyl-N-hydroxyacetamide;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 87666361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).