benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate

C61H79F2N17O17 — CID 158120893

IUPACbenzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CCCn1c(=O)c2c(ncn2CC(=O)OC)n(CCC)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCCC(C)(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)OCCCCC(=O)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N4O6.C14H20N4O4.C13H17F2N5O3.C13H18N4O4/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)12-17(27)30-11-7-6-10-16(26)31-13-15-8-4-3-5-9-15;1-4-6-17-12-11(13(20)18(7-5-2)14(17)21)16(9-15-12)8-10(19)22-3;1-13(14,15)4-5-16-8(21)6-20-7-17-10-9(20)11(22)19(3)12(23)18(10)2;1-4-5-6-21-9(18)7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h3-5,8-9,14H,6-7,10-13H2,1-2H3;9H,4-8H2,1-3H3;7H,4-6H2,1-3H3,(H,16,21);8H,4-7H2,1-3H3
InChIKeyFROZRQXIAXQCAW-UHFFFAOYSA-N
MW1360.40 g/mol
LogP0.62
Rot. Bonds25

About benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate

benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate (PubChem CID 158120893) has the molecular formula C61H79F2N17O17 and a molecular weight of 1360.40 g/mol. Its IUPAC name is benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate.

Molecular Properties

Compound Namebenzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate
PubChem CID158120893
Molecular FormulaC61H79F2N17O17
Molecular Weight1360.40 g/mol
Exact Mass1359.58
IUPAC Namebenzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CCCn1c(=O)c2c(ncn2CC(=O)OC)n(CCC)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCCC(C)(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)OCCCCC(=O)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H24N4O6.C14H20N4O4.C13H17F2N5O3.C13H18N4O4/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)12-17(27)30-11-7-6-10-16(26)31-13-15-8-4-3-5-9-15;1-4-6-17-12-11(13(20)18(7-5-2)14(17)21)16(9-15-12)8-10(19)22-3;1-13(14,15)4-5-16-8(21)6-20-7-17-10-9(20)11(22)19(3)12(23)18(10)2;1-4-5-6-21-9(18)7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h3-5,8-9,14H,6-7,10-13H2,1-2H3;9H,4-8H2,1-3H3;7H,4-6H2,1-3H3,(H,16,21);8H,4-7H2,1-3H3
InChIKeyFROZRQXIAXQCAW-UHFFFAOYSA-N
XLogP0.62
TPSA381.58 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate with MolForge

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Related Compounds

7-But-2-ynyl-3-cyclobutyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetamide;7-but-2-ynyl-1-methyl-3-(oxolan-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)
CID 160094570
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)
CID 161252227
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetaldehyde)
CID 162034635
tert-butyl N-[(3R)-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]acetamide
CID 53960012
benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide
CID 54327593
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminoacetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl (3S)-2-amino-3-methylpentanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl decanoate;4-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxy]-4-oxobutanoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl propanoate;3,7-dimethyl-1-(5-phenylmethoxyhexyl)purine-2,6-dione
CID 157151483
ethyl 2-(2,6-dioxo-1-propyl-3H-purin-7-yl)acetate;ethyl 2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetate;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxo-1-propylpurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(4-methylphenyl)ethanamine
CID 157477092
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminoacetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl (2S)-2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl (2S,3S)-2-amino-3-methylpentanoate;4-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxy]-4-oxobutanoic acid;3,7-dimethyl-1-(5-phenylmethoxyhexyl)purine-2,6-dione
CID 161084247
2-benzhydryloxy-N,N-dimethylethanamine;tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid)
CID 173221488

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate?
The IUPAC name of benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate (CID 158120893) is benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate.
What is the SMILES notation for benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate?
The canonical SMILES for benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate is CCCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CCCn1c(=O)c2c(ncn2CC(=O)OC)n(CCC)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCCC(C)(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)OCCCCC(=O)OCc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate?
The InChIKey is FROZRQXIAXQCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6.C14H20N4O4.C13H17F2N5O3.C13H18N4O4/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)12-17(27)30-11-7-6-10-16(26)31-13-15-8-4-3-5-9-15;1-4-6-17-12-11(13(20)18(7-5-2)14(17)21)16(9-15-12)8-10(19)22-3;1-13(14,15)4-5-16-8(21)6-20-7-17-10-9(20)11(22)19(3)12(23)18(10)2;1-4-5-6-21-9(18)7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h3-5,8-9,14H,6-7,10-13H2,1-2H3;9H,4-8H2,1-3H3;7H,4-6H2,1-3H3,(H,16,21);8H,4-7H2,1-3H3.
What are the key properties of benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate?
benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate has a molecular weight of 1360.40 g/mol, XLogP of 0.62, 25 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate is sourced from PubChem (CID 158120893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).