N18

methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate

Created:	2019-07-23
Last modified:	2020-04-01

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1 entries where N18 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	0

2D diagram of N18

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Chemical Component Summary
Name	methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
Systematic Name (OpenEye OEToolkits)	methyl 3-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonylamino]propanoate
Formula	C₉ H₁₁ N₃ O₅
Molecular Weight	241.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O
SMILES	CACTVS	3.385	COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
Canonical SMILES	CACTVS	3.385	COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
InChI	InChI	1.03	InChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)
InChIKey	InChI	1.03	OQKCUQQTEDLJJP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60637217

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