2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione

C88H97Cl2N25O18S8 — CID 165014051

About 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione

2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione (PubChem CID 165014051) has the molecular formula C88H97Cl2N25O18S8 and a molecular weight of 2120.34 g/mol. Its IUPAC name is 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 165014051
• Molecular Formula: C88H97Cl2N25O18S8
• Molecular Weight: 2120.34 g/mol
• Exact Mass: 2117.46
• IUPAC Name: 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione
• SMILES: CN(C)S(=O)(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(Cl)nc1.CSc1cnc(NC[C@H](O)CN)nc1.CSc1cnc(NC[C@H](O)CN2C(=O)c3ccccc3C2=O)nc1.CSc1cnc(NC[C@H](O)CNc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.NC[C@H](O)CN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1C[C@H]1CO1.[N-]=[N+]=NC[C@H](O)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C17H22N6O3S3.C16H16N4O3S.C11H10N4O3.C11H12N2O3.C11H9NO3.C9H9ClN2O2S2.C8H14N4OS.C5H5ClN2S/c1-23(2)29(25,26)13-4-5-14-15(6-13)28-17(22-14)21-8-11(24)7-18-16-19-9-12(27-3)10-20-16;1-24-11-7-18-16(19-8-11)17-6-10(21)9-20-14(22)12-4-2-3-5-13(12)15(20)23;12-14-13-5-7(16)6-15-10(17)8-3-1-2-4-9(8)11(15)18;12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-12(2)16(13,14)6-3-4-7-8(5-6)15-9(10)11-7;1-14-7-4-11-8(12-5-7)10-3-6(13)2-9;1-9-4-2-7-5(6)8-3-4/h4-6,9-11,24H,7-8H2,1-3H3,(H,21,22)(H,18,19,20);2-5,7-8,10,21H,6,9H2,1H3,(H,17,18,19);1-4,7,16H,5-6H2;1-4,7,14H,5-6,12H2;1-4,7H,5-6H2;3-5H,1-2H3;4-6,13H,2-3,9H2,1H3,(H,10,11,12);2-3H,1H3/t11-;10-;3*7-;;6-;/m00000.1./s1
• InChIKey: KDIMBLSQPWKLPY-WKMYZMQXSA-N
• XLogP: 8.43
• TPSA: 615.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.34
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione (CID 165014051) is 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione is CN(C)S(=O)(=O)c1ccc2nc(Cl)sc2c1.CSc1cnc(Cl)nc1.CSc1cnc(NC[C@H](O)CN)nc1.CSc1cnc(NC[C@H](O)CN2C(=O)c3ccccc3C2=O)nc1.CSc1cnc(NC[C@H](O)CNc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.NC[C@H](O)CN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1C[C@H]1CO1.[N-]=[N+]=NC[C@H](O)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is KDIMBLSQPWKLPY-WKMYZMQXSA-N. The full InChI is InChI=1S/C17H22N6O3S3.C16H16N4O3S.C11H10N4O3.C11H12N2O3.C11H9NO3.C9H9ClN2O2S2.C8H14N4OS.C5H5ClN2S/c1-23(2)29(25,26)13-4-5-14-15(6-13)28-17(22-14)21-8-11(24)7-18-16-19-9-12(27-3)10-20-16;1-24-11-7-18-16(19-8-11)17-6-10(21)9-20-14(22)12-4-2-3-5-13(12)15(20)23;12-14-13-5-7(16)6-15-10(17)8-3-1-2-4-9(8)11(15)18;12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;1-12(2)16(13,14)6-3-4-7-8(5-6)15-9(10)11-7;1-14-7-4-11-8(12-5-7)10-3-6(13)2-9;1-9-4-2-7-5(6)8-3-4/h4-6,9-11,24H,7-8H2,1-3H3,(H,21,22)(H,18,19,20);2-5,7-8,10,21H,6,9H2,1H3,(H,17,18,19);1-4,7,16H,5-6H2;1-4,7,14H,5-6,12H2;1-4,7H,5-6H2;3-5H,1-2H3;4-6,13H,2-3,9H2,1H3,(H,10,11,12);2-3H,1H3/t11-;10-;3*7-;;6-;/m00000.1./s1.

What are the key properties of 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione?

2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 2120.34 g/mol, XLogP of 8.43, 32 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-amino-2-hydroxypropyl]isoindole-1,3-dione;(2R)-1-amino-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propan-2-ol;2-[(2R)-3-azido-2-hydroxypropyl]isoindole-1,3-dione;2-chloro-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-chloro-5-methylsulfanylpyrimidine;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 165014051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).