2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium

C14H20N5O5P — CID 141232323

IUPAC2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
SMILESCC(C)(C)C(=O)OCO[P+]([O-])=COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C14H20N5O5P/c1-14(2,3)13(20)23-8-24-25(21)9-22-5-4-19-7-18-10-11(15)16-6-17-12(10)19/h6-7,9H,4-5,8H2,1-3H3,(H2,15,16,17)
InChIKeyIPIJFSWYLJPDOG-UHFFFAOYSA-N
MW369.32 g/mol
LogP0.42
Rot. Bonds7

About 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium

2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium (PubChem CID 141232323) has the molecular formula C14H20N5O5P and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
PubChem CID141232323
Molecular FormulaC14H20N5O5P
Molecular Weight369.32 g/mol
Exact Mass369.12
IUPAC Name2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
SMILESCC(C)(C)C(=O)OCO[P+]([O-])=COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C14H20N5O5P/c1-14(2,3)13(20)23-8-24-25(21)9-22-5-4-19-7-18-10-11(15)16-6-17-12(10)19/h6-7,9H,4-5,8H2,1-3H3,(H2,15,16,17)
InChIKeyIPIJFSWYLJPDOG-UHFFFAOYSA-N
XLogP0.42
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91427047
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
2-[2-(6-aminopurin-9-yl)ethoxy]-2-diethylphosphanylacetic acid
CID 141002966
[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 173083075
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate
CID 57241811

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium?
The IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium (CID 141232323) is 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium.
What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium?
The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium is CC(C)(C)C(=O)OCO[P+]([O-])=COCCn1cnc2c(N)ncnc21.
What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium?
The InChIKey is IPIJFSWYLJPDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O5P/c1-14(2,3)13(20)23-8-24-25(21)9-22-5-4-19-7-18-10-11(15)16-6-17-12(10)19/h6-7,9H,4-5,8H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium?
2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium has a molecular weight of 369.32 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium is sourced from PubChem (CID 141232323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).