(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide

C13H16N5O3+ — CID 139269453

IUPAC(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
SMILESCC#CCN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C13H15N5O3/c1-4-5-6-17-12(20)9-11(16(3)13(17)21)15-7-18(9)8(2)10(14)19/h7-9H,6H2,1-3H3,(H-,14,19)/p+1/t8-,9?/m0/s1
InChIKeyWXFUSIFRGRDOBM-IENPIDJESA-O
MW290.30 g/mol
LogP-1.40
Rot. Bonds3

About (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide (PubChem CID 139269453) has the molecular formula C13H16N5O3+ and a molecular weight of 290.30 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
PubChem CID139269453
Molecular FormulaC13H16N5O3+
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
SMILESCC#CCN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C13H15N5O3/c1-4-5-6-17-12(20)9-11(16(3)13(17)21)15-7-18(9)8(2)10(14)19/h7-9H,6H2,1-3H3,(H-,14,19)/p+1/t8-,9?/m0/s1
InChIKeyWXFUSIFRGRDOBM-IENPIDJESA-O
XLogP-1.40
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
The IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide (CID 139269453) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide.
What is the SMILES notation for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
The canonical SMILES for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide is CC#CCN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O.
What is the InChIKey of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
The InChIKey is WXFUSIFRGRDOBM-IENPIDJESA-O. The full InChI is InChI=1S/C13H15N5O3/c1-4-5-6-17-12(20)9-11(16(3)13(17)21)15-7-18(9)8(2)10(14)19/h7-9H,6H2,1-3H3,(H-,14,19)/p+1/t8-,9?/m0/s1.
What are the key properties of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide?
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide has a molecular weight of 290.30 g/mol, XLogP of -1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide is sourced from PubChem (CID 139269453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).