5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C77H108Br2N18O11 — CID 159117725

IUPAC5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCC1CCCCC1.Cc1cc(CCCCBr)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCCC3)n(C)c2=O)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCCC3)n(C)c2=O)on1.Cn1c(=O)[nH]c(=O)c2c1ncn2CC1CCCCC1.Cn1c2c(c(=O)[nH]c1=O)CC=N2
InChIInChI=1S/2C21H29N5O3.C13H18N4O2.C8H12BrNO.C7H13Br.C7H7N3O2/c2*1-15-12-17(29-23-15)10-6-7-11-26-20(27)18-19(24(2)21(26)28)22-14-25(18)13-16-8-4-3-5-9-16;1-16-11-10(12(18)15-13(16)19)17(8-14-11)7-9-5-3-2-4-6-9;1-7-6-8(11-10-7)4-2-3-5-9;8-6-7-4-2-1-3-5-7;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h2*12,14,16H,3-11,13H2,1-2H3;8-9H,2-7H2,1H3,(H,15,18,19);6H,2-5H2,1H3;7H,1-6H2;3H,2H2,1H3,(H,9,11,12)
InChIKeyKFHHFPOHODWZHW-UHFFFAOYSA-N
MW1621.63 g/mol
LogP11.59
Rot. Bonds21

About 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 159117725) has the molecular formula C77H108Br2N18O11 and a molecular weight of 1621.63 g/mol. Its IUPAC name is 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID159117725
Molecular FormulaC77H108Br2N18O11
Molecular Weight1621.63 g/mol
Exact Mass1618.68
IUPAC Name5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCC1CCCCC1.Cc1cc(CCCCBr)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCCC3)n(C)c2=O)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCCC3)n(C)c2=O)on1.Cn1c(=O)[nH]c(=O)c2c1ncn2CC1CCCCC1.Cn1c2c(c(=O)[nH]c1=O)CC=N2
InChIInChI=1S/2C21H29N5O3.C13H18N4O2.C8H12BrNO.C7H13Br.C7H7N3O2/c2*1-15-12-17(29-23-15)10-6-7-11-26-20(27)18-19(24(2)21(26)28)22-14-25(18)13-16-8-4-3-5-9-16;1-16-11-10(12(18)15-13(16)19)17(8-14-11)7-9-5-3-2-4-6-9;1-7-6-8(11-10-7)4-2-3-5-9;8-6-7-4-2-1-3-5-7;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h2*12,14,16H,3-11,13H2,1-2H3;8-9H,2-7H2,1H3,(H,15,18,19);6H,2-5H2,1H3;7H,1-6H2;3H,2H2,1H3,(H,9,11,12)
InChIKeyKFHHFPOHODWZHW-UHFFFAOYSA-N
XLogP11.59
TPSA341.63 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.63
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 159117725) is 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is BrCC1CCCCC1.Cc1cc(CCCCBr)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCCC3)n(C)c2=O)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC3CCCCC3)n(C)c2=O)on1.Cn1c(=O)[nH]c(=O)c2c1ncn2CC1CCCCC1.Cn1c2c(c(=O)[nH]c1=O)CC=N2.
What is the InChIKey of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KFHHFPOHODWZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H29N5O3.C13H18N4O2.C8H12BrNO.C7H13Br.C7H7N3O2/c2*1-15-12-17(29-23-15)10-6-7-11-26-20(27)18-19(24(2)21(26)28)22-14-25(18)13-16-8-4-3-5-9-16;1-16-11-10(12(18)15-13(16)19)17(8-14-11)7-9-5-3-2-4-6-9;1-7-6-8(11-10-7)4-2-3-5-9;8-6-7-4-2-1-3-5-7;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h2*12,14,16H,3-11,13H2,1-2H3;8-9H,2-7H2,1H3,(H,15,18,19);6H,2-5H2,1H3;7H,1-6H2;3H,2H2,1H3,(H,9,11,12).
What are the key properties of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1621.63 g/mol, XLogP of 11.59, 21 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159117725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).