DG9

5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine

Created:	2012-01-30
Last modified:	2024-09-27

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2 entries where DG9 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	99
Chiral Atom Count	7
Bond Count	101
Aromatic Bond Count	10

2D diagram of DG9

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Chemical Component Summary
Name	5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)	[(3~{R})-4-[[3-[2-[(2~{R},3~{R})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-azanyl-4-methyl-pentan-2-yl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula	C₂₇ H₄₈ N₉ O₁₂ P S₂
Molecular Weight	785.827
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)C(C)C
SMILES	CACTVS	3.385	CC(C)[CH](N)[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N
Canonical SMILES	CACTVS	3.385	CC(C)[C@@H](N)[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@H]([C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N
InChI	InChI	1.06	InChI=1S/C27H48N9O12PS2/c1-14(2)18(28)16(50-8-7-30-17(37)5-6-31-25(41)22(40)27(3,4)11-47-49(42,43)44)10-51(45,46)35-9-15-20(38)21(39)26(48-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-16,18,20-22,26,35,38-40H,5-11,28H2,1-4H3,(H,30,37)(H,31,41)(H2,29,32,33)(H2,42,43,44)/t15-,16+,18-,20-,21-,22+,26-/m1/s1
InChIKey	InChI	1.06	LAWRAYXGFUHBCH-AWSFPXBRSA-N

Related Resource References

Resource Name	Reference
PubChem	56951870

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