ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate

C20H19N5O6 — CID 135598726

IUPACethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O
InChIInChI=1S/C20H19N5O6/c1-4-31-18(29)12-15(26)24(10-11-8-6-5-7-9-11)19-21-14-13(25(19)16(12)27)17(28)23(3)20(30)22(14)2/h5-9,26H,4,10H2,1-3H3
InChIKeyRRQSPZUJEDTTLR-UHFFFAOYSA-N
MW425.40 g/mol
LogP-0.02
Rot. Bonds4

About ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate

ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate (PubChem CID 135598726) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate
PubChem CID135598726
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Nameethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O
InChIInChI=1S/C20H19N5O6/c1-4-31-18(29)12-15(26)24(10-11-8-6-5-7-9-11)19-21-14-13(25(19)16(12)27)17(28)23(3)20(30)22(14)2/h5-9,26H,4,10H2,1-3H3
InChIKeyRRQSPZUJEDTTLR-UHFFFAOYSA-N
XLogP-0.02
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate (CID 135598726) is ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate is CCOC(=O)c1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O.
What is the InChIKey of ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate?
The InChIKey is RRQSPZUJEDTTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-4-31-18(29)12-15(26)24(10-11-8-6-5-7-9-11)19-21-14-13(25(19)16(12)27)17(28)23(3)20(30)22(14)2/h5-9,26H,4,10H2,1-3H3.
What are the key properties of ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate?
ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate has a molecular weight of 425.40 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 135598726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).