4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium

C17H20N4O5P+ — CID 67652927

IUPAC4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
SMILESCn1c(=O)n(CCCCO[P+](=O)O)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H19N4O5P/c1-19-15-14(20(12-18-15)11-13-7-3-2-4-8-13)16(22)21(17(19)23)9-5-6-10-26-27(24)25/h2-4,7-8,12H,5-6,9-11H2,1H3/p+1
InChIKeyAOGSXZYSBHXJDA-UHFFFAOYSA-O
MW391.34 g/mol
LogP1.39
Rot. Bonds8

About 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium

4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium (PubChem CID 67652927) has the molecular formula C17H20N4O5P+ and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
PubChem CID67652927
Molecular FormulaC17H20N4O5P+
Molecular Weight391.34 g/mol
Exact Mass391.12
IUPAC Name4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
SMILESCn1c(=O)n(CCCCO[P+](=O)O)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H19N4O5P/c1-19-15-14(20(12-18-15)11-13-7-3-2-4-8-13)16(22)21(17(19)23)9-5-6-10-26-27(24)25/h2-4,7-8,12H,5-6,9-11H2,1H3/p+1
InChIKeyAOGSXZYSBHXJDA-UHFFFAOYSA-O
XLogP1.39
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium
CID 67653410
hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium
CID 67654072
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium?
The IUPAC name of 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium (CID 67652927) is 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium?
The canonical SMILES for 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium is Cn1c(=O)n(CCCCO[P+](=O)O)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium?
The InChIKey is AOGSXZYSBHXJDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N4O5P/c1-19-15-14(20(12-18-15)11-13-7-3-2-4-8-13)16(22)21(17(19)23)9-5-6-10-26-27(24)25/h2-4,7-8,12H,5-6,9-11H2,1H3/p+1.
What are the key properties of 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium?
4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium has a molecular weight of 391.34 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 67652927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).