48O

5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine

Created:	2015-02-12
Last modified:	2015-09-16

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1 entries where 48O is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	41
Chiral Atom Count	5
Bond Count	42
Aromatic Bond Count	0

2D diagram of 48O

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Chemical Component Summary
Name	5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
Systematic Name (OpenEye OEToolkits)	azanylidene-[1-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-1-oxidanylidene-propan-2-yl]imino-azanium
Formula	C₁₂ H₁₇ N₆ O₆
Molecular Weight	341.3
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(/N=[N+]=[N@H])C
SMILES	CACTVS	3.385	C[CH](N=[N+]=N)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N=[N+]=N
Canonical SMILES	CACTVS	3.385	C[C@H](N=[N+]=N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)N=[N+]=N
InChI	InChI	1.03	InChI=1S/C12H16N6O6/c1-5(16-17-13)10(22)14-4-6-8(20)9(21)11(24-6)18-3-2-7(19)15-12(18)23/h2-3,5-6,8-9,11,13,20-21H,4H2,1H3,(H-,14,15,19,22,23)/p+1/t5-,6+,8+,9+,11+/m0/s1
InChIKey	InChI	1.03	BMVPLHCMGOWMGY-DANLAGSESA-O

Related Resource References

Resource Name	Reference
PubChem	137348213

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