TKW

5-hydroxycytidine 5'-(dihydrogen phosphate)

Created:	2012-10-18
Last modified:	2012-11-09

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1 entries where TKW is found as a standalone ligand

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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 TKW

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

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O
SMILES	CACTVS	3.370	NC1=NC(=O)N(C=C1O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.7.6	C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O
Canonical SMILES	CACTVS	3.370	NC1=NC(=O)N(C=C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O
InChI	InChI	1.03	InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey	InChI	1.03	QONOHPMEMVHOPP-UAKXSSHOSA-N

Related Resource References

Resource Name	Reference
PubChem	172915

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