azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium

C13H23N5O6P+ — CID 67653410

IUPACazanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium
SMILESCCOCn1cnc2c1c(=O)n(CCCCO[P+](=O)[O-])c(=O)n2C.[NH4+]
InChIInChI=1S/C13H19N4O6P.H3N/c1-3-22-9-16-8-14-11-10(16)12(18)17(13(19)15(11)2)6-4-5-7-23-24(20)21;/h8H,3-7,9H2,1-2H3;1H3/p+1
InChIKeyDSCFSUHRGZRUDF-UHFFFAOYSA-O
MW376.33 g/mol
LogP0.08
Rot. Bonds9

About azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium

azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium (PubChem CID 67653410) has the molecular formula C13H23N5O6P+ and a molecular weight of 376.33 g/mol. Its IUPAC name is azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium.

Molecular Properties

Compound Nameazanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium
PubChem CID67653410
Molecular FormulaC13H23N5O6P+
Molecular Weight376.33 g/mol
Exact Mass376.14
IUPAC Nameazanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium
SMILESCCOCn1cnc2c1c(=O)n(CCCCO[P+](=O)[O-])c(=O)n2C.[NH4+]
InChIInChI=1S/C13H19N4O6P.H3N/c1-3-22-9-16-8-14-11-10(16)12(18)17(13(19)15(11)2)6-4-5-7-23-24(20)21;/h8H,3-7,9H2,1-2H3;1H3/p+1
InChIKeyDSCFSUHRGZRUDF-UHFFFAOYSA-O
XLogP0.08
TPSA156.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium with MolForge

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Related Compounds

ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
4-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)butoxy-hydroxy-oxophosphanium
CID 67652927
1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione
CID 19689141
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
CID 23455270
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 22446280

Frequently Asked Questions

What is the IUPAC name of azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium?
The IUPAC name of azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium (CID 67653410) is azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium.
What is the SMILES notation for azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium?
The canonical SMILES for azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium is CCOCn1cnc2c1c(=O)n(CCCCO[P+](=O)[O-])c(=O)n2C.[NH4+].
What is the InChIKey of azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium?
The InChIKey is DSCFSUHRGZRUDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N4O6P.H3N/c1-3-22-9-16-8-14-11-10(16)12(18)17(13(19)15(11)2)6-4-5-7-23-24(20)21;/h8H,3-7,9H2,1-2H3;1H3/p+1.
What are the key properties of azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium?
azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium has a molecular weight of 376.33 g/mol, XLogP of 0.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium is sourced from PubChem (CID 67653410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).