2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H27N5O6 — CID 55393733

IUPAC2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)n2C
InChIInChI=1S/C21H27N5O6/c1-6-8-9-26-17-16(18(27)24-21(26)30)25(5)13(23-17)10-32-20(29)15-11(3)14(12(4)22-15)19(28)31-7-2/h22H,6-10H2,1-5H3,(H,24,27,30)
InChIKeyKGTILGRFJFYKRI-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.70
Rot. Bonds8

About 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55393733) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55393733
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)n2C
InChIInChI=1S/C21H27N5O6/c1-6-8-9-26-17-16(18(27)24-21(26)30)25(5)13(23-17)10-32-20(29)15-11(3)14(12(4)22-15)19(28)31-7-2/h22H,6-10H2,1-5H3,(H,24,27,30)
InChIKeyKGTILGRFJFYKRI-UHFFFAOYSA-N
XLogP1.70
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55393733) is 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)n2C.
What is the InChIKey of 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KGTILGRFJFYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-6-8-9-26-17-16(18(27)24-21(26)30)25(5)13(23-17)10-32-20(29)15-11(3)14(12(4)22-15)19(28)31-7-2/h22H,6-10H2,1-5H3,(H,24,27,30).
What are the key properties of 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 445.48 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55393733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).