160913 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 27 28 29 30 31 32 33 15 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 5 7 8 9 13 15 12 26 14 27 16 17 32 33 15 17 25 18 30 31 13 14 19 16 20 15 21 22 23 24 18 28 29 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 14 13 19 2 1 13 2 12 16 20 1 1 14 4 15 12 21 2 1 15 2 10 14 22 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 27 28 29 30 31 32 33 3.08 5.999 4.9112 7.0868 4.031 7.2238 2.1289 3.389 2.7709 7.7591 9.126 5.499 5.19 6.499 6.808 4.2389 7.967 8.918 5.7805 5.093 7.1114 6.905 3.6193 4.1526 8.2198 4.2946 6.8346 9.0043 9.5377 9.7156 8.6652 2 3.9954 1.2648 0.2564 -2.0914 -2.0914 0.9558 1.6249 1.5738 2.2159 0.3138 -0.0223 2.243 -1.2824 -0.3314 -1.2824 -0.3314 -0.0223 0.9558 1.2648 -1.8348 0.281 -1.1854 0.281 -0.044 -0.6363 -0.4372 -2.0266 -2.6578 0.6509 1.2432 2.4346 2.6578 2.1803 2.3448 6 5 6 5 12 13 14 15 3 16 4 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633C02000000000000000000000000000120000000000000000000000000000000001E00100820000814E18006000002C007100840011010800000000000000000808800010350020080001E4000071600930000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-[(2-amino-1-oxoethyl)amino]-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-(2-azanylethanoylamino)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-(glycylamino)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBQMLSFOUZUIOB-SHUUEZRQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.05660244 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H15N2O8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.05660244 18 4 4 0 0 0 0 0 1 -1