3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one

C17H22N10O3S — CID 155969086

IUPAC3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one
SMILESNc1ncnc2c1ncn2Cc1cn(CCC(=O)N2CC(N3CCCS3(=O)=O)C2)nn1
InChIInChI=1S/C17H22N10O3S/c18-16-15-17(20-10-19-16)25(11-21-15)6-12-7-26(23-22-12)4-2-14(28)24-8-13(9-24)27-3-1-5-31(27,29)30/h7,10-11,13H,1-6,8-9H2,(H2,18,19,20)
InChIKeyUPFVBHDGPMTTEN-UHFFFAOYSA-N
MW446.50 g/mol
LogP-1.32
Rot. Bonds6

About 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one

3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one (PubChem CID 155969086) has the molecular formula C17H22N10O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one
PubChem CID155969086
Molecular FormulaC17H22N10O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one
SMILESNc1ncnc2c1ncn2Cc1cn(CCC(=O)N2CC(N3CCCS3(=O)=O)C2)nn1
InChIInChI=1S/C17H22N10O3S/c18-16-15-17(20-10-19-16)25(11-21-15)6-12-7-26(23-22-12)4-2-14(28)24-8-13(9-24)27-3-1-5-31(27,29)30/h7,10-11,13H,1-6,8-9H2,(H2,18,19,20)
InChIKeyUPFVBHDGPMTTEN-UHFFFAOYSA-N
XLogP-1.32
TPSA158.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-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

Related Compounds

4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
CID 177372086
[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
CID 57408545
3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one
CID 138034357
3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one
CID 166402055
(3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 71535903
3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
CID 138058322
1-[3-(6-aminopurin-9-yl)propanoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 136553335
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol
CID 88538246
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one (CID 155969086) is 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one is Nc1ncnc2c1ncn2Cc1cn(CCC(=O)N2CC(N3CCCS3(=O)=O)C2)nn1.
What is the InChIKey of 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one?
The InChIKey is UPFVBHDGPMTTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N10O3S/c18-16-15-17(20-10-19-16)25(11-21-15)6-12-7-26(23-22-12)4-2-14(28)24-8-13(9-24)27-3-1-5-31(27,29)30/h7,10-11,13H,1-6,8-9H2,(H2,18,19,20).
What are the key properties of 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one?
3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one has a molecular weight of 446.50 g/mol, XLogP of -1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 155969086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).