78V

4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one

Created: 2016-09-14
Last modified:  2017-09-20

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count4
Bond Count60
Aromatic Bond Count10
2D diagram of 78V
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Chemical Component Summary

Name4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one
Systematic Name (OpenEye OEToolkits)4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one
FormulaC18 H25 N9 O5
Molecular Weight447.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COCN1C=CC(=NC1=O)NCCNC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILESOpenEye OEToolkits2.0.5COCN1C=CC(=NC1=O)NCCNCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 COCN1C=CC(=NC1=O)NCCNC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILESOpenEye OEToolkits2.0.5 COCN1C=CC(=NC1=O)NCCNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03 InChI=1S/C18H25N9O5/c1-31-9-26-5-2-11(25-18(26)30)21-4-3-20-6-10-13(28)14(29)17(32-10)27-8-24-12-15(19)22-7-23-16(12)27/h2,5,7-8,10,13-14,17,20,28-29H,3-4,6,9H2,1H3,(H2,19,22,23)(H,21,25,30)/t10-,13-,14-,17-/m1/s1
InChIKeyInChI1.03 ZZOHCVFRIAWCAC-IWCJZZDYSA-N

Related Resource References

Resource NameReference
PubChem 129900329