2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate

C11H17N4O7P — CID 10831551

IUPAC2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate
SMILESCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCOP(=O)(O)O
InChIInChI=1S/C11H17N4O7P/c1-4-21-10-12-8-7(9(16)14(3)11(17)13(8)2)15(10)5-6-22-23(18,19)20/h4-6H2,1-3H3,(H2,18,19,20)
InChIKeyVQVDZNOGXSOERF-UHFFFAOYSA-N
MW348.25 g/mol
LogP-1.06
Rot. Bonds6

About 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate

2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate (PubChem CID 10831551) has the molecular formula C11H17N4O7P and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate
PubChem CID10831551
Molecular FormulaC11H17N4O7P
Molecular Weight348.25 g/mol
Exact Mass348.08
IUPAC Name2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate
SMILESCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCOP(=O)(O)O
InChIInChI=1S/C11H17N4O7P/c1-4-21-10-12-8-7(9(16)14(3)11(17)13(8)2)15(10)5-6-22-23(18,19)20/h4-6H2,1-3H3,(H2,18,19,20)
InChIKeyVQVDZNOGXSOERF-UHFFFAOYSA-N
XLogP-1.06
TPSA137.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
CID 664016
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403364
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-(2-aminoethyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 51058603

Frequently Asked Questions

What is the IUPAC name of 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate?
The IUPAC name of 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate (CID 10831551) is 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate is CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCOP(=O)(O)O.
What is the InChIKey of 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate?
The InChIKey is VQVDZNOGXSOERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O7P/c1-4-21-10-12-8-7(9(16)14(3)11(17)13(8)2)15(10)5-6-22-23(18,19)20/h4-6H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate?
2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate has a molecular weight of 348.25 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-ethoxy-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl dihydrogen phosphate is sourced from PubChem (CID 10831551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).