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

C13H18N5O5+ — CID 139269530

IUPAC(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCOCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C13H17N5O5/c1-7(10(14)20)18-6-15-11-9(18)12(21)17(13(22)16(11)2)4-8(19)5-23-3/h6-7,9H,4-5H2,1-3H3,(H-,14,20)/p+1/t7-,9?/m0/s1
InChIKeyMMXQAGDMVRIYQT-JAVCKPHESA-O
MW324.32 g/mol
LogP-2.21
Rot. Bonds6

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

(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269530) has the molecular formula C13H18N5O5+ and a molecular weight of 324.32 g/mol. Its IUPAC name is (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269530
Molecular FormulaC13H18N5O5+
Molecular Weight324.32 g/mol
Exact Mass324.13
IUPAC Name(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCOCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C13H17N5O5/c1-7(10(14)20)18-6-15-11-9(18)12(21)17(13(22)16(11)2)4-8(19)5-23-3/h6-7,9H,4-5H2,1-3H3,(H-,14,20)/p+1/t7-,9?/m0/s1
InChIKeyMMXQAGDMVRIYQT-JAVCKPHESA-O
XLogP-2.21
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-2.21
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-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (CID 139269530) is (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is COCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O.
What is the InChIKey of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is MMXQAGDMVRIYQT-JAVCKPHESA-O. The full InChI is InChI=1S/C13H17N5O5/c1-7(10(14)20)18-6-15-11-9(18)12(21)17(13(22)16(11)2)4-8(19)5-23-3/h6-7,9H,4-5H2,1-3H3,(H-,14,20)/p+1/t7-,9?/m0/s1.
What are the key properties of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 324.32 g/mol, XLogP of -2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).