Structural Complex
Chemical ID: A1FGS
IUPAC Name: [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ncccn1[C@H]1CCCO1
InChI: InChI=1S/C8H10N2O2/c11-8-9-4-2-5-10(8)7-3-1-6-12-7/h2,4-5,7H,1,3,6H2/t7-/m1/s1
InChI Key: AKXKPKRAUWTVBW-SSDOTTSWSA-N
Physiochemical Descriptor:
Formula: C9 H16 N2 O17 P4
Molecular weight: 548.122
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 7
Rotatable Bonds: 10
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C9H16N2O17P4/c12-5-3-8(11-2-1-7(10-9(11)13)26-29(14,15)16)25-6(5)4-24-31(20,21)28-32(22,23)27-30(17,18)19/h1-2,5-6,8,12H,3-4H2,(H,20,21)(H,22,23)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1
InChIKey InChI 1.06 VYDHROQYKNLDCY-SHYZEUOFSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=NC2=O)O[P](O)(O)=O
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=NC2=O)O[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)OP(=O)(O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
SMILES OpenEye OEToolkits 2.0.7 C1C(C(OC1N2C=CC(=NC2=O)OP(=O)(O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
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