(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide

C13H16N7O4+ — CID 139269398

IUPAC(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCc1noc(CN2C(=O)C3C(=NC=[N+]3[C@@H](C)C(N)=O)N(C)C2=O)n1
InChIInChI=1S/C13H15N7O4/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/h5-6,9H,4H2,1-3H3,(H-,14,21)/p+1/t6-,9?/m0/s1
InChIKeyLJHYFRIWYZVPGD-AADKRJSRSA-O
MW334.32 g/mol
LogP-1.53
Rot. Bonds4

About (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide

(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269398) has the molecular formula C13H16N7O4+ and a molecular weight of 334.32 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269398
Molecular FormulaC13H16N7O4+
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCc1noc(CN2C(=O)C3C(=NC=[N+]3[C@@H](C)C(N)=O)N(C)C2=O)n1
InChIInChI=1S/C13H15N7O4/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/h5-6,9H,4H2,1-3H3,(H-,14,21)/p+1/t6-,9?/m0/s1
InChIKeyLJHYFRIWYZVPGD-AADKRJSRSA-O
XLogP-1.53
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
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 (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (CID 139269398) is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-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-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is Cc1noc(CN2C(=O)C3C(=NC=[N+]3[C@@H](C)C(N)=O)N(C)C2=O)n1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is LJHYFRIWYZVPGD-AADKRJSRSA-O. The full InChI is InChI=1S/C13H15N7O4/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/h5-6,9H,4H2,1-3H3,(H-,14,21)/p+1/t6-,9?/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-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 334.32 g/mol, XLogP of -1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).