Structural Complex
Chemical ID: A1C8Z
IUPAC Name: [(2~{R},3~{R})-4-(2-azanyl-4-oxidanylidene-5,8-dihydro-3~{H}-pteridin-6-yl)-2,3-bis(oxidanyl)butoxy]-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2c1NC=CN2
InChI: InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,7H,(H2,8,9,10,11)
InChI Key: RTXWGTSLXWVUFM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C11 H20 N5 O12 P3
Molecular weight: 507.224
Hydrogen Bond Acceptor: 16
Hydrogen Bond Donor: 10
Rotatable Bonds: 17
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 [(2~{R},3~{R})-4-(2-azanyl-4-oxidanylidene-5,8-dihydro-3~{H}-pteridin-6-yl)-2,3-bis(oxidanyl)butoxy]-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C11H20N5O12P3/c12-11-15-9-8(10(19)16-11)14-5(2-13-9)1-6(17)7(18)3-27-29(20,21)4-30(22,23)28-31(24,25)26/h2,6-7,14,17-18H,1,3-4H2,(H,20,21)(H,22,23)(H2,24,25,26)(H4,12,13,15,16,19)/t6-,7-/m1/s1
InChIKey InChI 1.06 QDDUHXIFMHXCPH-RNFRBKRXSA-N
SMILES_CANONICAL CACTVS 3.385 NC1=NC2=C(NC(=CN2)C[C@@H](O)[C@H](O)CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)C(=O)N1
SMILES CACTVS 3.385 NC1=NC2=C(NC(=CN2)C[CH](O)[CH](O)CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1=C(NC2=C(N1)N=C(NC2=O)N)C[C@H]([C@@H](COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 C1=C(NC2=C(N1)N=C(NC2=O)N)CC(C(COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O
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