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

C89H133N23O21 — CID 161084247

IUPAC6-(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
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)CCC(=O)O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)CN.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)[C@@H](N)C(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OCc1ccccc1.CC[C@H](C)[C@H](N)C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C20H26N4O3.C19H31N5O4.C18H29N5O4.C17H24N4O6.C15H23N5O4/c1-15(27-13-16-10-5-4-6-11-16)9-7-8-12-24-19(25)17-18(21-14-22(17)2)23(3)20(24)26;1-6-12(2)14(20)18(26)28-13(3)9-7-8-10-24-17(25)15-16(21-11-22(15)4)23(5)19(24)27;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(27-13(24)8-7-12(22)23)6-4-5-9-21-16(25)14-15(18-10-19(14)2)20(3)17(21)26;1-10(24-11(21)8-16)6-4-5-7-20-14(22)12-13(17-9-18(12)2)19(3)15(20)23/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3;11-14H,6-10,20H2,1-5H3;10-13H,6-9,19H2,1-5H3;10-11H,4-9H2,1-3H3,(H,22,23);9-10H,4-8,16H2,1-3H3/t;12-,13?,14-;12?,13-;;/m.00../s1
InChIKeyUGHLBBQDZANKPM-CCEQDNAVSA-N
MW1861.18 g/mol
LogP3.53
Rot. Bonds41

About 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

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 (PubChem CID 161084247) has the molecular formula C89H133N23O21 and a molecular weight of 1861.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID161084247
Molecular FormulaC89H133N23O21
Molecular Weight1861.18 g/mol
Exact Mass1860.00
IUPAC Name6-(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
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)CCC(=O)O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)CN.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)[C@@H](N)C(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OCc1ccccc1.CC[C@H](C)[C@H](N)C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C20H26N4O3.C19H31N5O4.C18H29N5O4.C17H24N4O6.C15H23N5O4/c1-15(27-13-16-10-5-4-6-11-16)9-7-8-12-24-19(25)17-18(21-14-22(17)2)23(3)20(24)26;1-6-12(2)14(20)18(26)28-13(3)9-7-8-10-24-17(25)15-16(21-11-22(15)4)23(5)19(24)27;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(27-13(24)8-7-12(22)23)6-4-5-9-21-16(25)14-15(18-10-19(14)2)20(3)17(21)26;1-10(24-11(21)8-16)6-4-5-7-20-14(22)12-13(17-9-18(12)2)19(3)15(20)23/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3;11-14H,6-10,20H2,1-5H3;10-13H,6-9,19H2,1-5H3;10-11H,4-9H2,1-3H3,(H,22,23);9-10H,4-8,16H2,1-3H3/t;12-,13?,14-;12?,13-;;/m.00../s1
InChIKeyUGHLBBQDZANKPM-CCEQDNAVSA-N
XLogP3.53
TPSA538.89 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds41
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001861.18
LogP ≤ 53.53
H-Bond Donors ≤ 54
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'}

Analyze 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 with MolForge

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Related Compounds

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-(2-ethyl-2-methylhydrazinyl)-4-oxobutanoate
CID 54093198
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
CID 18975592
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118
butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 67652006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)CCC(=O)O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)CN.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)[C@@H](N)C(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OCc1ccccc1.CC[C@H](C)[C@H](N)C(=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-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?
The InChIKey is UGHLBBQDZANKPM-CCEQDNAVSA-N. The full InChI is InChI=1S/C20H26N4O3.C19H31N5O4.C18H29N5O4.C17H24N4O6.C15H23N5O4/c1-15(27-13-16-10-5-4-6-11-16)9-7-8-12-24-19(25)17-18(21-14-22(17)2)23(3)20(24)26;1-6-12(2)14(20)18(26)28-13(3)9-7-8-10-24-17(25)15-16(21-11-22(15)4)23(5)19(24)27;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(27-13(24)8-7-12(22)23)6-4-5-9-21-16(25)14-15(18-10-19(14)2)20(3)17(21)26;1-10(24-11(21)8-16)6-4-5-7-20-14(22)12-13(17-9-18(12)2)19(3)15(20)23/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3;11-14H,6-10,20H2,1-5H3;10-13H,6-9,19H2,1-5H3;10-11H,4-9H2,1-3H3,(H,22,23);9-10H,4-8,16H2,1-3H3/t;12-,13?,14-;12?,13-;;/m.00../s1.
What are the key properties of 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?
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 has a molecular weight of 1861.18 g/mol, XLogP of 3.53, 41 rotatable bonds, 4 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-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 is sourced from PubChem (CID 161084247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).