7MC

5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine

Created: 2011-04-18
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count6
Bond Count69
Aromatic Bond Count10
2D diagram of 7MC
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Chemical Component Summary

Name5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)(3S)-3-acetamido-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-(3-azanylpropoxy)phosphoryl]amino]-4-oxo-butanoic acid
FormulaC19 H29 N8 O10 P
Molecular Weight560.455
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CC(NC(=O)C)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILESCACTVS3.370CC(=O)N[CH](CC(O)=O)C(=O)N[P](=O)(OCCCN)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.7.0CC(=O)NC(CC(=O)O)C(=O)NP(=O)(OCCCN)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.370 CC(=O)N[C@@H](CC(O)=O)C(=O)N[P@@](=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.7.0 CC(=O)N[C@@H](CC(=O)O)C(=O)N[P@@](=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.03 InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1
InChIKeyInChI1.03 VQAWDXQIQSFFEO-HRINIYQMSA-N

Related Resource References

Resource NameReference
PubChem 51049659