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

C13H15N6O4+ — CID 139269386

IUPAC(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESC[C@@H](C(N)=O)[N+]1=CN=C2C1C(=O)N(Cc1ccon1)C(=O)N2C
InChIInChI=1S/C13H14N6O4/c1-7(10(14)20)19-6-15-11-9(19)12(21)18(13(22)17(11)2)5-8-3-4-23-16-8/h3-4,6-7,9H,5H2,1-2H3,(H-,14,20)/p+1/t7-,9?/m0/s1
InChIKeyNOFMLBLWPZRWRY-JAVCKPHESA-O
MW319.30 g/mol
LogP-1.24
Rot. Bonds4

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

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269386) has the molecular formula C13H15N6O4+ and a molecular weight of 319.30 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269386
Molecular FormulaC13H15N6O4+
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESC[C@@H](C(N)=O)[N+]1=CN=C2C1C(=O)N(Cc1ccon1)C(=O)N2C
InChIInChI=1S/C13H14N6O4/c1-7(10(14)20)19-6-15-11-9(19)12(21)18(13(22)17(11)2)5-8-3-4-23-16-8/h3-4,6-7,9H,5H2,1-2H3,(H-,14,20)/p+1/t7-,9?/m0/s1
InChIKeyNOFMLBLWPZRWRY-JAVCKPHESA-O
XLogP-1.24
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (CID 139269386) is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is C[C@@H](C(N)=O)[N+]1=CN=C2C1C(=O)N(Cc1ccon1)C(=O)N2C.
What is the InChIKey of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is NOFMLBLWPZRWRY-JAVCKPHESA-O. The full InChI is InChI=1S/C13H14N6O4/c1-7(10(14)20)19-6-15-11-9(19)12(21)18(13(22)17(11)2)5-8-3-4-23-16-8/h3-4,6-7,9H,5H2,1-2H3,(H-,14,20)/p+1/t7-,9?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 319.30 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).