ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate

C16H24N5O5+ — CID 78212330

IUPACethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCCOC(=O)C[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O5/c1-4-26-12(22)10-21-11(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h13H,4-10H2,1-3H3/q+1
InChIKeyNEXKEQUUKLBMCB-UHFFFAOYSA-N
MW366.40 g/mol
LogP-1.40
Rot. Bonds5

About ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate

ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (PubChem CID 78212330) has the molecular formula C16H24N5O5+ and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
PubChem CID78212330
Molecular FormulaC16H24N5O5+
Molecular Weight366.40 g/mol
Exact Mass366.18
IUPAC Nameethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCCOC(=O)C[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O5/c1-4-26-12(22)10-21-11(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h13H,4-10H2,1-3H3/q+1
InChIKeyNEXKEQUUKLBMCB-UHFFFAOYSA-N
XLogP-1.40
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The IUPAC name of ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (CID 78212330) is ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.
What is the SMILES notation for ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The canonical SMILES for ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is CCOC(=O)C[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The InChIKey is NEXKEQUUKLBMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O5/c1-4-26-12(22)10-21-11(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h13H,4-10H2,1-3H3/q+1.
What are the key properties of ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate has a molecular weight of 366.40 g/mol, XLogP of -1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is sourced from PubChem (CID 78212330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).