tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate

C22H26N8O8 — CID 176652771

IUPACtert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OC(C(=O)OC(C)(C)C)n1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIInChI=1S/C22H26N8O8/c1-22(2,3)38-19(34)18(30-17(33)13-15(24-10-26(13)5)28(7)21(30)36)37-11(31)8-29-16(32)12-14(23-9-25(12)4)27(6)20(29)35/h9-10,18H,8H2,1-7H3
InChIKeyJDLNVEBZTJCCFW-UHFFFAOYSA-N
MW530.50 g/mol
LogP-1.74
Rot. Bonds5

About tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate

tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate (PubChem CID 176652771) has the molecular formula C22H26N8O8 and a molecular weight of 530.50 g/mol. Its IUPAC name is tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate
PubChem CID176652771
Molecular FormulaC22H26N8O8
Molecular Weight530.50 g/mol
Exact Mass530.19
IUPAC Nametert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OC(C(=O)OC(C)(C)C)n1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIInChI=1S/C22H26N8O8/c1-22(2,3)38-19(34)18(30-17(33)13-15(24-10-26(13)5)28(7)21(30)36)37-11(31)8-29-16(32)12-14(23-9-25(12)4)27(6)20(29)35/h9-10,18H,8H2,1-7H3
InChIKeyJDLNVEBZTJCCFW-UHFFFAOYSA-N
XLogP-1.74
TPSA176.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 31733548
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 78764624
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
CID 175033315
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
1-(3,7-dimethyloct-6-enyl)-3,7-dimethylpurine-2,6-dione
CID 23295856
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione
CID 22861485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate?
The IUPAC name of tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate (CID 176652771) is tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate?
The canonical SMILES for tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate is Cn1cnc2c1c(=O)n(CC(=O)OC(C(=O)OC(C)(C)C)n1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C.
What is the InChIKey of tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate?
The InChIKey is JDLNVEBZTJCCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O8/c1-22(2,3)38-19(34)18(30-17(33)13-15(24-10-26(13)5)28(7)21(30)36)37-11(31)8-29-16(32)12-14(23-9-25(12)4)27(6)20(29)35/h9-10,18H,8H2,1-7H3.
What are the key properties of tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate?
tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate has a molecular weight of 530.50 g/mol, XLogP of -1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate is sourced from PubChem (CID 176652771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).