I5A

5'-deoxy-5'-iodocytidine

Created:	2009-10-02
Last modified:	2011-06-04

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1 entries where I5A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	4
Bond Count	30
Aromatic Bond Count	0

2D diagram of I5A

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Chemical Component Summary
Name	5'-deoxy-5'-iodocytidine
Systematic Name (OpenEye OEToolkits)	4-azanyl-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
Formula	C₉ H₁₂ I N₃ O₄
Molecular Weight	353.114
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C1N=C(N)C=CN1C2OC(C(O)C2O)CI
SMILES	CACTVS	3.352	NC1=NC(=O)N(C=C1)[CH]2O[CH](CI)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.7.0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CI)O)O
Canonical SMILES	CACTVS	3.352	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CI)O)O
InChI	InChI	1.03	InChI=1S/C9H12IN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7-,8-/m1/s1
InChIKey	InChI	1.03	ZFSSJWRSRMQVTI-XVFCMESISA-N

Related Resource References

Resource Name	Reference
PubChem	44229008

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