Structural Complex
Chemical ID: WFR
IUPAC Name: propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccn([C@H]2CC[C@@H](CO[PH](=O)Oc3ccccc3)O2)c(=O)[nH]1
InChI: InChI=1S/C15H17N2O6P/c18-13-8-9-17(15(19)16-13)14-7-6-12(22-14)10-21-24(20)23-11-4-2-1-3-5-11/h1-5,8-9,12,14,24H,6-7,10H2,(H,16,18,19)/t12-,14+/m0/s1
InChI Key: MHOCVBIYPKJBGN-GXTWGEPZSA-N
Physiochemical Descriptor:
Formula: C24 H30 N3 O9 P
Molecular weight: 535.483
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 15
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
OpenEye OEToolkits 2.0.7 propan-2-yl (2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-ethynyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(C#C)C1O
InChI InChI 1.06 InChI=1S/C24H30N3O9P/c1-6-24(5)20(29)18(35-22(24)27-13-12-19(28)25-23(27)31)14-33-37(32,36-17-10-8-7-9-11-17)26-16(4)21(30)34-15(2)3/h1,7-13,15-16,18,20,22,29H,14H2,2-5H3,(H,26,32)(H,25,28,31)/t16-,18+,20+,22+,24+,37-/m0/s1
InChIKey InChI 1.06 HVOMZYITEDRMBB-XSZHHMMYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3ccccc3
SMILES CACTVS 3.385 CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C](C)(C#C)[CH]1O)Oc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)C#C)O)Oc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)C#C)O)Oc3ccccc3
Chemical Database Mapping
Database Reference ID
PubChem 165619086
ZINC ZINC000203554445
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