methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate

C12H15N5O5 — CID 718084

IUPACmethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H15N5O5/c1-15-10-9(11(20)16(2)12(15)21)17(6-14-10)5-7(18)13-4-8(19)22-3/h6H,4-5H2,1-3H3,(H,13,18)
InChIKeyWDLIENJGFIRXFT-UHFFFAOYSA-N
MW309.28 g/mol
LogP-2.28
Rot. Bonds4

About methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate

methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate (PubChem CID 718084) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate
PubChem CID718084
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H15N5O5/c1-15-10-9(11(20)16(2)12(15)21)17(6-14-10)5-7(18)13-4-8(19)22-3/h6H,4-5H2,1-3H3,(H,13,18)
InChIKeyWDLIENJGFIRXFT-UHFFFAOYSA-N
XLogP-2.28
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate (CID 718084) is methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate is COC(=O)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate?
The InChIKey is WDLIENJGFIRXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-15-10-9(11(20)16(2)12(15)21)17(6-14-10)5-7(18)13-4-8(19)22-3/h6H,4-5H2,1-3H3,(H,13,18).
What are the key properties of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate?
methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate has a molecular weight of 309.28 g/mol, XLogP of -2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]acetate is sourced from PubChem (CID 718084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).