164793 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 15 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 1 1 1 2 3 4 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 2 3 4 5 11 12 24 14 27 14 10 22 23 13 25 26 11 14 15 16 17 13 18 19 20 21 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 8 11 14 15 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 6.001 6.8671 5.135 5.501 6.501 10.3312 9.4651 8.5991 2.5369 8.5991 7.7331 4.269 3.403 9.4651 8.0622 7.3346 8.1316 4.6675 3.8705 3.0044 3.8015 9.136 8.0622 5.811 2 2.5369 10.8681 -0.405 0.095 -0.905 0.461 -1.271 0.095 -1.405 1.095 -0.405 0.095 -0.405 -0.405 -0.905 -0.405 0.405 -0.8799 -0.8799 0.0699 0.0699 -1.38 -1.38 1.405 1.405 0.998 -0.715 0.215 -0.215 6 10 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 234 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633802000000000000000000000000000000000000000000000000000000000000001E00100820000828E180060008004003100840009008800000000000000000818000000200040000000040000130000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQDJGEHQDNVPGU-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -7.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.05112314 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H13N2O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(COP(=O)(O)OCC(C(=O)O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(COP(=O)(O)OC[C@@H](C(=O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.05112314 14 1 1 0 0 0 0 0 1 1