YCE

[(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid

Created:	2023-01-24
Last modified:	2023-07-19

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1 entries where YCE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	5

2D diagram of YCE

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Chemical Component Summary
Name	[(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(2~{R})-2-oxidanyl-3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]propyl]phosphonic acid
Formula	C₁₀ H₁₅ N₄ O₅ P
Molecular Weight	302.224
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CC(O)CNCc1c[NH]c2c1N=CNC2=O
SMILES	CACTVS	3.385	O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)C(=O)NC=N2)CNCC(CP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)C(=O)NC=N2)CNC[C@H](CP(=O)(O)O)O
InChI	InChI	1.06	InChI=1S/C10H15N4O5P/c15-7(4-20(17,18)19)3-11-1-6-2-12-9-8(6)13-5-14-10(9)16/h2,5,7,11-12,15H,1,3-4H2,(H,13,14,16)(H2,17,18,19)/t7-/m1/s1
InChIKey	InChI	1.06	GLYTVTTVHOOYFN-SSDOTTSWSA-N

Related Resource References

Resource Name	Reference
PubChem	136276494, 71465314

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