6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate

C95H129N23O21 — CID 159318956

IUPAC6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(N)C(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)N(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1N.Cc1ccccc1C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C21H26N4O4.C20H25N5O4.C20H24N4O5.C18H29N5O4.C16H25N5O4/c1-14-9-5-6-11-16(14)20(27)29-15(2)10-7-8-12-25-19(26)17-18(22-13-23(17)3)24(4)21(25)28;1-13(29-19(27)14-9-4-5-10-15(14)21)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)20(25)28;1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28;1-11(2)13(19)17(25)27-12(3)8-6-7-9-23-16(24)14-15(20-10-21(14)4)22(5)18(23)26;1-11(25-16(24)18(2)3)8-6-7-9-21-14(22)12-13(17-10-19(12)4)20(5)15(21)23/h5-6,9,11,13,15H,7-8,10,12H2,1-4H3;4-5,9-10,12-13H,6-8,11,21H2,1-3H3;7-10,12-13,25H,4-6,11H2,1-3H3;10-13H,6-9,19H2,1-5H3;10-11H,6-9H2,1-5H3
InChIKeyLDMVSTUAMSADHE-UHFFFAOYSA-N
MW1929.22 g/mol
LogP6.35
Rot. Bonds35

About 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate (PubChem CID 159318956) has the molecular formula C95H129N23O21 and a molecular weight of 1929.22 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate.

Molecular Properties

Compound Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
PubChem CID159318956
Molecular FormulaC95H129N23O21
Molecular Weight1929.22 g/mol
Exact Mass1927.97
IUPAC Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(N)C(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)N(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1N.Cc1ccccc1C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C21H26N4O4.C20H25N5O4.C20H24N4O5.C18H29N5O4.C16H25N5O4/c1-14-9-5-6-11-16(14)20(27)29-15(2)10-7-8-12-25-19(26)17-18(22-13-23(17)3)24(4)21(25)28;1-13(29-19(27)14-9-4-5-10-15(14)21)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)20(25)28;1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28;1-11(2)13(19)17(25)27-12(3)8-6-7-9-23-16(24)14-15(20-10-21(14)4)22(5)18(23)26;1-11(25-16(24)18(2)3)8-6-7-9-21-14(22)12-13(17-10-19(12)4)20(5)15(21)23/h5-6,9,11,13,15H,7-8,10,12H2,1-4H3;4-5,9-10,12-13H,6-8,11,21H2,1-3H3;7-10,12-13,25H,4-6,11H2,1-3H3;10-13H,6-9,19H2,1-5H3;10-11H,6-9H2,1-5H3
InChIKeyLDMVSTUAMSADHE-UHFFFAOYSA-N
XLogP6.35
TPSA516.11 Ų
H-Bond Donors3
H-Bond Acceptors43
Rotatable Bonds35
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.22
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate with MolForge

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Related Compounds

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
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 158692148
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)acetamide;methane;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 159621477
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate;methane
CID 160079078
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate
CID 160206290
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate
CID 161487816

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
The IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate (CID 159318956) is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate.
What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate is CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(N)C(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)N(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1N.Cc1ccccc1C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
The InChIKey is LDMVSTUAMSADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.C20H25N5O4.C20H24N4O5.C18H29N5O4.C16H25N5O4/c1-14-9-5-6-11-16(14)20(27)29-15(2)10-7-8-12-25-19(26)17-18(22-13-23(17)3)24(4)21(25)28;1-13(29-19(27)14-9-4-5-10-15(14)21)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)20(25)28;1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28;1-11(2)13(19)17(25)27-12(3)8-6-7-9-23-16(24)14-15(20-10-21(14)4)22(5)18(23)26;1-11(25-16(24)18(2)3)8-6-7-9-21-14(22)12-13(17-10-19(12)4)20(5)15(21)23/h5-6,9,11,13,15H,7-8,10,12H2,1-4H3;4-5,9-10,12-13H,6-8,11,21H2,1-3H3;7-10,12-13,25H,4-6,11H2,1-3H3;10-13H,6-9,19H2,1-5H3;10-11H,6-9H2,1-5H3.
What are the key properties of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate has a molecular weight of 1929.22 g/mol, XLogP of 6.35, 35 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate is sourced from PubChem (CID 159318956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).