Structural Complex
Chemical ID: X0O
IUPAC Name: [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formal Charge: 0
Type: RNA linking
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ncc([C@H]2CCCO2)c[nH]1
InChI: InChI=1S/C8H10N2O2/c11-8-9-4-6(5-10-8)7-2-1-3-12-7/h4-5,7H,1-3H2,(H,9,10,11)/t7-/m1/s1
InChI Key: WCVQSGBILIHLCV-SSDOTTSWSA-N
Physiochemical Descriptor:
Formula: C10 H18 N3 O14 P3
Molecular weight: 497.183
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 7
Rotatable Bonds: 16
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C10H18N3O14P3/c1-13-2-4(9(11)12-10(13)16)8-7(15)6(14)5(25-8)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-8,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1
InChIKey InChI 1.06 JCPRKVWIOJLDIF-XUTVFYLZSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=NC1=O)N
SMILES CACTVS 3.385 CN1C=C([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=NC1=O)N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1C=C(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CN1C=C(C(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 169489567
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