ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride

C12H18ClN5O4 — CID 3041125

IUPACethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1c(CN)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C12H17N5O4.ClH/c1-4-21-8(18)6-17-7(5-13)14-10-9(17)11(19)16(3)12(20)15(10)2;/h4-6,13H2,1-3H3;1H
InChIKeyOWKNIVYQQSJHCL-UHFFFAOYSA-N
MW331.76 g/mol
LogP-1.12
Rot. Bonds4

About ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride

ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride (PubChem CID 3041125) has the molecular formula C12H18ClN5O4 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride
PubChem CID3041125
Molecular FormulaC12H18ClN5O4
Molecular Weight331.76 g/mol
Exact Mass331.10
IUPAC Nameethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1c(CN)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C12H17N5O4.ClH/c1-4-21-8(18)6-17-7(5-13)14-10-9(17)11(19)16(3)12(20)15(10)2;/h4-6,13H2,1-3H3;1H
InChIKeyOWKNIVYQQSJHCL-UHFFFAOYSA-N
XLogP-1.12
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride (CID 3041125) is ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride is CCOC(=O)Cn1c(CN)nc2c1c(=O)n(C)c(=O)n2C.Cl.
What is the InChIKey of ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride?
The InChIKey is OWKNIVYQQSJHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4.ClH/c1-4-21-8(18)6-17-7(5-13)14-10-9(17)11(19)16(3)12(20)15(10)2;/h4-6,13H2,1-3H3;1H.
What are the key properties of ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride?
ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride has a molecular weight of 331.76 g/mol, XLogP of -1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate;hydrochloride is sourced from PubChem (CID 3041125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).