5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one

C38H35Cl3N12O6 — CID 158642556

IUPAC5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one
SMILESClCc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1.[2H]c1nc2nc[nH]c(=O)c2n1C.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C19H17ClN6O3.C13H12Cl2N2O2.C6H6N4O/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11;14-6-12-16-13(17-19-12)9-5-11(18-7-9)8-1-3-10(15)4-2-8;1-10-3-9-5-4(10)6(11)8-2-7-5/h2-5,9-10,12,14H,6-8H2,1H3;1-4,9,11H,5-7H2;2-3H,1H3,(H,7,8,11)/t12-,14+;9-,11+;/m00./s1/i9D;;3D
InChIKeyIAOLWJINRGLFJH-UACLWQJJSA-N
MW864.15 g/mol
LogP5.82
Rot. Bonds7

About 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one

5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one (PubChem CID 158642556) has the molecular formula C38H35Cl3N12O6 and a molecular weight of 864.15 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one
PubChem CID158642556
Molecular FormulaC38H35Cl3N12O6
Molecular Weight864.15 g/mol
Exact Mass862.20
IUPAC Name5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one
SMILESClCc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1.[2H]c1nc2nc[nH]c(=O)c2n1C.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C19H17ClN6O3.C13H12Cl2N2O2.C6H6N4O/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11;14-6-12-16-13(17-19-12)9-5-11(18-7-9)8-1-3-10(15)4-2-8;1-10-3-9-5-4(10)6(11)8-2-7-5/h2-5,9-10,12,14H,6-8H2,1H3;1-4,9,11H,5-7H2;2-3H,1H3,(H,7,8,11)/t12-,14+;9-,11+;/m00./s1/i9D;;3D
InChIKeyIAOLWJINRGLFJH-UACLWQJJSA-N
XLogP5.82
TPSA212.58 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.15
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one with MolForge

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Related Compounds

Nedizantrep
CID 139486484
Trpa1-IN-1
CID 139486474
US10710994, Example 32
CID 139486465
US10710994, Example 76
CID 139486507
US10710994, Example 35
CID 139486521
US10710994, Example 39
CID 139486537
US10710994, Example 17
CID 139486434
US10710994, Example 55
CID 139486440
US10710994, Example 31
CID 139486442
US10710994, Example 71
CID 139486470
US10710994, Example 14
CID 139486497
US10710994, Example 152
CID 139486508

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one?
The IUPAC name of 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one (CID 158642556) is 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one.
What is the SMILES notation for 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one?
The canonical SMILES for 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one is ClCc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1.[2H]c1nc2nc[nH]c(=O)c2n1C.[2H]c1nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C.
What is the InChIKey of 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one?
The InChIKey is IAOLWJINRGLFJH-UACLWQJJSA-N. The full InChI is InChI=1S/C19H17ClN6O3.C13H12Cl2N2O2.C6H6N4O/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11;14-6-12-16-13(17-19-12)9-5-11(18-7-9)8-1-3-10(15)4-2-8;1-10-3-9-5-4(10)6(11)8-2-7-5/h2-5,9-10,12,14H,6-8H2,1H3;1-4,9,11H,5-7H2;2-3H,1H3,(H,7,8,11)/t12-,14+;9-,11+;/m00./s1/i9D;;3D.
What are the key properties of 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one?
5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one has a molecular weight of 864.15 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole;1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-7-methylpurin-6-one;8-deuterio-7-methyl-1H-purin-6-one is sourced from PubChem (CID 158642556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).