ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

C18H19BrN4O4S — CID 3109624

IUPACethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C18H19BrN4O4S/c1-4-27-16(25)10(2)28-18-20-14-13(15(24)21-17(26)22(14)3)23(18)9-11-6-5-7-12(19)8-11/h5-8,10H,4,9H2,1-3H3,(H,21,24,26)
InChIKeyHDPLVQCEUDKYAM-UHFFFAOYSA-N
MW467.35 g/mol
LogP2.28
Rot. Bonds6

About ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate (PubChem CID 3109624) has the molecular formula C18H19BrN4O4S and a molecular weight of 467.35 g/mol. Its IUPAC name is ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
PubChem CID3109624
Molecular FormulaC18H19BrN4O4S
Molecular Weight467.35 g/mol
Exact Mass466.03
IUPAC Nameethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C18H19BrN4O4S/c1-4-27-16(25)10(2)28-18-20-14-13(15(24)21-17(26)22(14)3)23(18)9-11-6-5-7-12(19)8-11/h5-8,10H,4,9H2,1-3H3,(H,21,24,26)
InChIKeyHDPLVQCEUDKYAM-UHFFFAOYSA-N
XLogP2.28
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate (CID 3109624) is ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The InChIKey is HDPLVQCEUDKYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O4S/c1-4-27-16(25)10(2)28-18-20-14-13(15(24)21-17(26)22(14)3)23(18)9-11-6-5-7-12(19)8-11/h5-8,10H,4,9H2,1-3H3,(H,21,24,26).
What are the key properties of ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate has a molecular weight of 467.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 3109624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).