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

C14H17N6O4+ — CID 139269299

IUPAC(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCc1cc(CN2C(=O)C3C(=NC=[N+]3[C@@H](C)C(N)=O)N(C)C2=O)no1
InChIInChI=1S/C14H16N6O4/c1-7-4-9(17-24-7)5-19-13(22)10-12(18(3)14(19)23)16-6-20(10)8(2)11(15)21/h4,6,8,10H,5H2,1-3H3,(H-,15,21)/p+1/t8-,10?/m0/s1
InChIKeyPJXHXFYKTAIORE-PEHGTWAWSA-O
MW333.33 g/mol
LogP-0.93
Rot. Bonds4

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269299) has the molecular formula C14H17N6O4+ and a molecular weight of 333.33 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269299
Molecular FormulaC14H17N6O4+
Molecular Weight333.33 g/mol
Exact Mass333.13
IUPAC Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESCc1cc(CN2C(=O)C3C(=NC=[N+]3[C@@H](C)C(N)=O)N(C)C2=O)no1
InChIInChI=1S/C14H16N6O4/c1-7-4-9(17-24-7)5-19-13(22)10-12(18(3)14(19)23)16-6-20(10)8(2)11(15)21/h4,6,8,10H,5H2,1-3H3,(H-,15,21)/p+1/t8-,10?/m0/s1
InChIKeyPJXHXFYKTAIORE-PEHGTWAWSA-O
XLogP-0.93
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-0.93
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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Related Compounds

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269386
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 139269484
4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-propylpiperazine-1-carboxamide
CID 47125438
3-(1-Cyclopropylpiperidin-4-yl)-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 51084123
N-methyl-2-[4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide
CID 53498056
1-Ethyl-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 53573320
3-N-methyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-1,3-dicarboxamide
CID 71896952
4-ethyl-2-[1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136253642
4-methyl-2-[1-(3-methyl-1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136816538
1-Methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(1-methylpyrrolidin-3-yl)urea
CID 172437327
3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-((5-methylisoxazol-3-yl)methyl)propanamide
CID 49670204
1-[1-[(5-Methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 53520539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (CID 139269299) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is Cc1cc(CN2C(=O)C3C(=NC=[N+]3[C@@H](C)C(N)=O)N(C)C2=O)no1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is PJXHXFYKTAIORE-PEHGTWAWSA-O. The full InChI is InChI=1S/C14H16N6O4/c1-7-4-9(17-24-7)5-19-13(22)10-12(18(3)14(19)23)16-6-20(10)8(2)11(15)21/h4,6,8,10H,5H2,1-3H3,(H-,15,21)/p+1/t8-,10?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 333.33 g/mol, XLogP of -0.93, 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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).