(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide

C13H17N7O4 — CID 118970123

IUPAC(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide
SMILESCc1noc(Cn2c(=O)c3c(n(C)c2=O)NCN3[C@@H](C)C(N)=O)n1
InChIInChI=1S/C13H17N7O4/c1-6(10(14)21)20-5-15-11-9(20)12(22)19(13(23)18(11)3)4-8-16-7(2)17-24-8/h6,15H,4-5H2,1-3H3,(H2,14,21)/t6-/m0/s1
InChIKeyORYOLSVHKQHYBG-LURJTMIESA-N
MW335.32 g/mol
LogP-1.65
Rot. Bonds4

About (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide

(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide (PubChem CID 118970123) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide
PubChem CID118970123
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide
SMILESCc1noc(Cn2c(=O)c3c(n(C)c2=O)NCN3[C@@H](C)C(N)=O)n1
InChIInChI=1S/C13H17N7O4/c1-6(10(14)21)20-5-15-11-9(20)12(22)19(13(23)18(11)3)4-8-16-7(2)17-24-8/h6,15H,4-5H2,1-3H3,(H2,14,21)/t6-/m0/s1
InChIKeyORYOLSVHKQHYBG-LURJTMIESA-N
XLogP-1.65
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-dioxo-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 167864639
3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione
CID 70395076
3,3,7-Trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione
CID 88652195
1,3-Dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione
CID 90906657
5,6-Diamino-1-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-2,4-dione
CID 118969967
2-[[6-Amino-1-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidin-5-yl]amino]acetamide
CID 118970088
(2S)-2-[[6-amino-1-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidin-5-yl]amino]propanamide
CID 118970102
2-[3-Methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]acetamide
CID 118970195
6-Amino-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-(2-methylpropyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 34200629
6-Amino-1-butyl-5-[3-methylbutyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
CID 35545341
6-Amino-1-butyl-5-[2-methoxyethyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
CID 35545915
6-Amino-1-(2-methylpropyl)-5-[2-methylpropyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
CID 46594620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide (CID 118970123) is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide is Cc1noc(Cn2c(=O)c3c(n(C)c2=O)NCN3[C@@H](C)C(N)=O)n1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide?
The InChIKey is ORYOLSVHKQHYBG-LURJTMIESA-N. The full InChI is InChI=1S/C13H17N7O4/c1-6(10(14)21)20-5-15-11-9(20)12(22)19(13(23)18(11)3)4-8-16-7(2)17-24-8/h6,15H,4-5H2,1-3H3,(H2,14,21)/t6-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide?
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide has a molecular weight of 335.32 g/mol, XLogP of -1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 118970123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).