1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate

C14H19N5O4 — CID 53428116

IUPAC1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate
SMILESCCCOC(=O)CC(C(=O)OCC)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H19N5O4/c1-3-5-23-10(20)6-9(14(21)22-4-2)19-8-18-11-12(15)16-7-17-13(11)19/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyKLHAHEYAFQGOEJ-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.86
Rot. Bonds7

About 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate

1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate (PubChem CID 53428116) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate
PubChem CID53428116
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate
SMILESCCCOC(=O)CC(C(=O)OCC)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H19N5O4/c1-3-5-23-10(20)6-9(14(21)22-4-2)19-8-18-11-12(15)16-7-17-13(11)19/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyKLHAHEYAFQGOEJ-UHFFFAOYSA-N
XLogP0.86
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
CID 10491516
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
9-(1-aminopentyl)purin-6-amine
CID 174938588
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
(6-aminopurin-9-yl) acetate
CID 57119110
ethyl 3-hydroxy-2-purin-9-ylpropanoate
CID 70096273
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 24770666
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate (CID 53428116) is 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate is CCCOC(=O)CC(C(=O)OCC)n1cnc2c(N)ncnc21.
What is the InChIKey of 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate?
The InChIKey is KLHAHEYAFQGOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-3-5-23-10(20)6-9(14(21)22-4-2)19-8-18-11-12(15)16-7-17-13(11)19/h7-9H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate?
1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate has a molecular weight of 321.34 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate is sourced from PubChem (CID 53428116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).