1CZ

(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide

Created:	2012-12-07
Last modified:	2013-07-17

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1 entries where 1CZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	102
Chiral Atom Count	6
Bond Count	104
Aromatic Bond Count	10

2D diagram of 1CZ

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Chemical Component Summary
Name	(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
Systematic Name (OpenEye OEToolkits)	(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-3-oxidanyl-5-sulfanylidene-pentanoic acid
Formula	C₂₇ H₄₄ N₇ O₁₉ P₃ S₂
Molecular Weight	927.725
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(O)(C)CC(=S)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
SMILES	CACTVS	3.370	C[C](O)(CC(O)=O)CC(=S)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=S)CC(C)(CC(=O)O)O)O
Canonical SMILES	CACTVS	3.370	C[C@](O)(CC(O)=O)CC(=S)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@](CC(=O)O)(CC(=S)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C27H44N7O19P3S2/c1-26(2,21(39)24(40)30-5-4-15(35)29-6-7-58-17(57)9-27(3,41)8-16(36)37)11-50-56(47,48)53-55(45,46)49-10-14-20(52-54(42,43)44)19(38)25(51-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,38-39,41H,4-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14-,19-,20-,21+,25-,27+/m1/s1
InChIKey	InChI	1.03	JVXXLGZQKQFEOB-VRHQGPGLSA-N

Related Resource References

Resource Name	Reference
PubChem	71604332

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