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

C12H17N6O4+ — CID 139269379

IUPAC(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCNC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C12H16N6O4/c1-6(9(13)20)18-5-15-10-8(18)11(21)17(4-7(19)14-2)12(22)16(10)3/h5-6,8H,4H2,1-3H3,(H2-,13,14,19,20)/p+1/t6-,8?/m0/s1
InChIKeyZYZZDKZIYNZENV-UUEFVBAFSA-O
MW309.31 g/mol
LogP-2.68
Rot. Bonds4

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

(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269379) has the molecular formula C12H17N6O4+ and a molecular weight of 309.31 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269379
Molecular FormulaC12H17N6O4+
Molecular Weight309.31 g/mol
Exact Mass309.13
IUPAC Name(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCNC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C12H16N6O4/c1-6(9(13)20)18-5-15-10-8(18)11(21)17(4-7(19)14-2)12(22)16(10)3/h5-6,8H,4H2,1-3H3,(H2-,13,14,19,20)/p+1/t6-,8?/m0/s1
InChIKeyZYZZDKZIYNZENV-UUEFVBAFSA-O
XLogP-2.68
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
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-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (CID 139269379) is (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is CNC(=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-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is ZYZZDKZIYNZENV-UUEFVBAFSA-O. The full InChI is InChI=1S/C12H16N6O4/c1-6(9(13)20)18-5-15-10-8(18)11(21)17(4-7(19)14-2)12(22)16(10)3/h5-6,8H,4H2,1-3H3,(H2-,13,14,19,20)/p+1/t6-,8?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 309.31 g/mol, XLogP of -2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).