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YOY : Summary

Code

YOY

One-letter code

X

Molecule name

[[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{S},3~{a}~{S},5~{S},6~{R},6~{a}~{S})-2-dodecyl-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula

C28 H47 N5 O14 P2

Formal charge

0

Molecular weight

739.645 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O1
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCC1OC2C(C(OC2O1)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC[C@H]1O[C@H]2[C@@H]([C@@H](O[C@H]2O1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O

IUPAC InChI

InChI=1S/C28H47N5O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-19-45-24-22(35)18(44-28(24)46-19)14-42-49(39,40)47-48(37,38)41-13-17-21(34)23(36)27(43-17)33-16-32-20-25(29)30-15-31-26(20)33/h15-19,21-24,27-28,34-36H,2-14H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t17-,18+,19+,21-,22-,23-,24+,27-,28+/m1/s1

IUPAC InChI key

KJBRVZZXXRAVKC-XBVYZWAMSA-N
YOY

wwPDB Information

Atom count

96 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-08

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned