68740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 15 8 8 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 10 10 11 11 12 13 13 14 14 15 16 4 5 8 12 6 7 9 12 12 19 22 23 24 25 13 14 15 15 16 13 17 18 16 20 21 26 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 3.12 4.486 3.486 2.254 2.62 4.986 5.352 2.9463 4.144 4.852 5.352 3.986 4.852 4.043 5.6611 4.352 5.0641 5.4626 3.796 3.4534 6.2507 2.254 2 5.606 5.889 3.9876 -1.1166 -1.4826 0.2495 -1.6166 -0.2505 -2.3486 -0.9826 -2.1014 -2.4223 0.8834 2.4223 -0.6166 -0.1166 1.4712 1.4712 2.4223 -0.6992 -0.0089 0.7864 1.2796 1.2796 -2.2366 -0.2505 -2.3486 -1.2926 2.9239 8 8 8 8 8 10 10 11 11 14 14 15 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633803000000000000000000000000000160000000000000000000000000018000001E08000820000000C182042D90170C1210A0401027648000802D1112A00940001830008248000008001000000800029000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-hydroxy-2-(1-imidazolyl)-1-phosphonoethyl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-imidazol-1-yl-1-oxidanyl-1-phosphono-ethyl)phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XRASPMIURGNCCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.99632466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H10N2O7P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.99632466 16 0 0 0 0 0 0 0 1 -1