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BW0 : Summary

Code

BW0

One-letter code

X

Molecule name

[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

Formula

C20 H27 N3 O13 P2

Formal charge

0

Molecular weight

579.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1
SMILES OpenEye OEToolkits 2.0.7 CN1C(=NOCc2ccc(cc2)C(=O)OC)C=CN(C1=O)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.385 COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N\2C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1/C(=N/OCc2ccc(cc2)C(=O)OC)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1

IUPAC InChI key

DUDOUSZQLIRFAY-WOXOIZPKSA-N
BW0

wwPDB Information

Atom count

65 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-09

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned