L8S

9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione

Created:	2019-02-14
Last modified:	2019-11-06

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2 entries where L8S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	4
Bond Count	49
Aromatic Bond Count	5

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Chemical Component Summary
Name	9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)	[[(2~{S},3~{R},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] bis(oxidanyl)phosphinothioyl hydrogen phosphate
Formula	C₁₀ H₁₅ N₄ O₁₄ P₃ S
Molecular Weight	540.231
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23
SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=O)NC2=O
Canonical SMILES	CACTVS	3.385	O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(n1[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=O)NC2=O
InChI	InChI	1.03	InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
InChIKey	InChI	1.03	IAOZVDCRMYYKMQ-BZKDHIKHSA-N