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

C13H17N5O5 — CID 2998667

IUPAC2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N5O5/c1-8(19)23-5-4-14-9(20)6-18-7-15-11-10(18)12(21)17(3)13(22)16(11)2/h7H,4-6H2,1-3H3,(H,14,20)
InChIKeyGGOGNIPNLKYIPA-UHFFFAOYSA-N
MW323.31 g/mol
LogP-1.89
Rot. Bonds5

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

2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate (PubChem CID 2998667) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate
PubChem CID2998667
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N5O5/c1-8(19)23-5-4-14-9(20)6-18-7-15-11-10(18)12(21)17(3)13(22)16(11)2/h7H,4-6H2,1-3H3,(H,14,20)
InChIKeyGGOGNIPNLKYIPA-UHFFFAOYSA-N
XLogP-1.89
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate?
The IUPAC name of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate (CID 2998667) is 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate?
The canonical SMILES for 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate is CC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate?
The InChIKey is GGOGNIPNLKYIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-8(19)23-5-4-14-9(20)6-18-7-15-11-10(18)12(21)17(3)13(22)16(11)2/h7H,4-6H2,1-3H3,(H,14,20).
What are the key properties of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate?
2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate has a molecular weight of 323.31 g/mol, XLogP of -1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl acetate is sourced from PubChem (CID 2998667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).