NYW

[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

Created: 2020-01-13
Last modified:  2020-02-19

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count48
Aromatic Bond Count10
2D diagram of NYW
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
FormulaC11 H18 N6 O9 P2
Molecular Weight440.243
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILESOpenEye OEToolkits2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N
Canonical SMILESCACTVS3.385 Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N
InChIInChI1.03 InChI=1S/C11H18N6O9P2/c12-8-5-9(16-11(13)15-8)17(2-14-5)10-7(19)6(18)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,18-19H,1,3H2,(H,23,24)(H2,20,21,22)(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
InChIKeyInChI1.03 YUBQMXICWXUXRX-KQYNXXCUSA-N

Related Resource References

Resource NameReference
PubChem 145925611