4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid

C19H20N8O2 — CID 177372086

IUPAC4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
SMILESNc1ncnc2c1ncn2Cc1cn(CCCCc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C19H20N8O2/c20-17-16-18(22-11-21-17)26(12-23-16)9-15-10-27(25-24-15)8-2-1-3-13-4-6-14(7-5-13)19(28)29/h4-7,10-12H,1-3,8-9H2,(H,28,29)(H2,20,21,22)
InChIKeyMZFOHJPLJMRSRQ-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.77
Rot. Bonds8

About 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid

4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid (PubChem CID 177372086) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
PubChem CID177372086
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
SMILESNc1ncnc2c1ncn2Cc1cn(CCCCc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C19H20N8O2/c20-17-16-18(22-11-21-17)26(12-23-16)9-15-10-27(25-24-15)8-2-1-3-13-4-6-14(7-5-13)19(28)29/h4-7,10-12H,1-3,8-9H2,(H,28,29)(H2,20,21,22)
InChIKeyMZFOHJPLJMRSRQ-UHFFFAOYSA-N
XLogP1.77
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]triazol-1-yl]butyl]benzoic acid
CID 177372085
[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
CID 57408545
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
4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973944
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine
CID 57398747
(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
9-(10-bromodecyl)purin-6-amine
CID 10831944

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid?
The IUPAC name of 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid (CID 177372086) is 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid is Nc1ncnc2c1ncn2Cc1cn(CCCCc2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid?
The InChIKey is MZFOHJPLJMRSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c20-17-16-18(22-11-21-17)26(12-23-16)9-15-10-27(25-24-15)8-2-1-3-13-4-6-14(7-5-13)19(28)29/h4-7,10-12H,1-3,8-9H2,(H,28,29)(H2,20,21,22).
What are the key properties of 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid?
4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid has a molecular weight of 392.42 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid is sourced from PubChem (CID 177372086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).