16B

N-hydroxycytidine 5'-(dihydrogen phosphate)

Created:	2012-10-18
Last modified:	2021-08-11

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2 entries where 16B is found as a standalone ligand1 entries where 16B is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	4
Bond Count	37
Aromatic Bond Count	0

2D diagram of 16B

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Chemical Component Summary
Name	N-hydroxycytidine 5'-(dihydrogen phosphate)
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₉ H₁₄ N₃ O₉ P
Molecular Weight	339.196
Type	RNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
SMILES	CACTVS	3.385	ONC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	2.0.7	C1=CN(C(=O)N=C1NO)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	ONC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
InChIKey	InChI	1.03	DYOUVDKCXLKHKY-XVFCMESISA-N

Related Resource References

Resource Name	Reference
PubChem	21089
ChEMBL	CHEMBL2221214

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