ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate

C21H32N4O6 — CID 175326277

IUPACethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate
SMILESCCOC(=O)CCCC(CC)n1c(=O)c2c(ncn2CC2COC(C)(C)O2)n(C)c1=O
InChIInChI=1S/C21H32N4O6/c1-6-14(9-8-10-16(26)29-7-2)25-19(27)17-18(23(5)20(25)28)22-13-24(17)11-15-12-30-21(3,4)31-15/h13-15H,6-12H2,1-5H3
InChIKeyHHKWBUCEGSELOQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.73
Rot. Bonds9

About ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate

ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate (PubChem CID 175326277) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate
PubChem CID175326277
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Nameethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate
SMILESCCOC(=O)CCCC(CC)n1c(=O)c2c(ncn2CC2COC(C)(C)O2)n(C)c1=O
InChIInChI=1S/C21H32N4O6/c1-6-14(9-8-10-16(26)29-7-2)25-19(27)17-18(23(5)20(25)28)22-13-24(17)11-15-12-30-21(3,4)31-15/h13-15H,6-12H2,1-5H3
InChIKeyHHKWBUCEGSELOQ-UHFFFAOYSA-N
XLogP1.73
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate?
The IUPAC name of ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate (CID 175326277) is ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate.
What is the SMILES notation for ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate?
The canonical SMILES for ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate is CCOC(=O)CCCC(CC)n1c(=O)c2c(ncn2CC2COC(C)(C)O2)n(C)c1=O.
What is the InChIKey of ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate?
The InChIKey is HHKWBUCEGSELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-6-14(9-8-10-16(26)29-7-2)25-19(27)17-18(23(5)20(25)28)22-13-24(17)11-15-12-30-21(3,4)31-15/h13-15H,6-12H2,1-5H3.
What are the key properties of ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate?
ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate has a molecular weight of 436.51 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate is sourced from PubChem (CID 175326277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).