RQA

5'-O-sulfocytidine

Created:	2020-02-20
Last modified:	2021-02-03

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	4
Bond Count	35
Aromatic Bond Count	0

2D diagram of RQA

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Chemical Component Summary
Name	5'-O-sulfocytidine
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen sulfate
Formula	C₉ H₁₃ N₃ O₈ S
Molecular Weight	323.28
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(N=C(N)C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O
SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)O)O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey	InChI	1.03	GSRRMZKNGWBOAT-XVFCMESISA-N

Related Resource References

Resource Name	Reference
PubChem	22814079

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.