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

C12H16N5O4+ — CID 139269336

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C12H15N5O4/c1-6(18)4-16-11(20)8-10(15(3)12(16)21)14-5-17(8)7(2)9(13)19/h5,7-8H,4H2,1-3H3,(H-,13,19)/p+1/t7-,8?/m0/s1
InChIKeyNWGFNKLNILTRIK-JAMMHHFISA-O
MW294.29 g/mol
LogP-1.84
Rot. Bonds4

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269336) has the molecular formula C12H16N5O4+ and a molecular weight of 294.29 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269336
Molecular FormulaC12H16N5O4+
Molecular Weight294.29 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C12H15N5O4/c1-6(18)4-16-11(20)8-10(15(3)12(16)21)14-5-17(8)7(2)9(13)19/h5,7-8H,4H2,1-3H3,(H-,13,19)/p+1/t7-,8?/m0/s1
InChIKeyNWGFNKLNILTRIK-JAMMHHFISA-O
XLogP-1.84
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide (CID 139269336) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide is CC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is NWGFNKLNILTRIK-JAMMHHFISA-O. The full InChI is InChI=1S/C12H15N5O4/c1-6(18)4-16-11(20)8-10(15(3)12(16)21)14-5-17(8)7(2)9(13)19/h5,7-8H,4H2,1-3H3,(H-,13,19)/p+1/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 294.29 g/mol, XLogP of -1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).