ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate

C19H29N5O5 — CID 7137268

IUPACethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
SMILESCCCN(CCC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1[C@H](C(C)=O)C(=O)OCC
InChIInChI=1S/C19H29N5O5/c1-6-9-23(10-7-2)11-13-20-16-15(17(26)21-19(28)22(16)5)24(13)14(12(4)25)18(27)29-8-3/h14H,6-11H2,1-5H3,(H,21,26,28)/t14-/m1/s1
InChIKeyTXHMCHJLIYOQJE-CQSZACIVSA-N
MW407.47 g/mol
LogP0.74
Rot. Bonds10

About ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate

ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate (PubChem CID 7137268) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
PubChem CID7137268
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Nameethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
SMILESCCCN(CCC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1[C@H](C(C)=O)C(=O)OCC
InChIInChI=1S/C19H29N5O5/c1-6-9-23(10-7-2)11-13-20-16-15(17(26)21-19(28)22(16)5)24(13)14(12(4)25)18(27)29-8-3/h14H,6-11H2,1-5H3,(H,21,26,28)/t14-/m1/s1
InChIKeyTXHMCHJLIYOQJE-CQSZACIVSA-N
XLogP0.74
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 7137206
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 1108929
ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 3111705
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium
CID 7137255
methyl 2-[8-[[butyl(ethyl)amino]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 7137212
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate (CID 7137268) is ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate is CCCN(CCC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1[C@H](C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate?
The InChIKey is TXHMCHJLIYOQJE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-6-9-23(10-7-2)11-13-20-16-15(17(26)21-19(28)22(16)5)24(13)14(12(4)25)18(27)29-8-3/h14H,6-11H2,1-5H3,(H,21,26,28)/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate?
ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate has a molecular weight of 407.47 g/mol, XLogP of 0.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate is sourced from PubChem (CID 7137268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).