FA8

[[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYDROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE

Created:	2010-04-23
Last modified:	2024-09-27

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4 entries where FA8 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	88
Chiral Atom Count	8
Bond Count	93
Aromatic Bond Count	16

2D diagram of FA8

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Chemical Component Summary
Name	[[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYDROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4S)-5-[(4aS)-7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
Formula	C₂₇ H₃₅ N₉ O₁₅ P₂
Molecular Weight	787.566
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2NC(=O)N=C3N(c1cc(c(cc1NC23)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
SMILES	CACTVS	3.352	Cc1cc2N[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
SMILES	OpenEye OEToolkits	1.6.1	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
Canonical SMILES	CACTVS	3.352	Cc1cc2N[C@@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
Canonical SMILES	OpenEye OEToolkits	1.6.1	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@H]3N2)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,18-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1
InChIKey	InChI	1.03	SDBHOOIZTSVSKT-LDVRFEIFSA-N

Related Resource References

Resource Name	Reference
PubChem	49866964

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