68785997 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 24 25 26 26 27 27 29 31 20 21 23 25 18 47 19 48 22 49 26 52 27 53 28 30 21 28 29 25 30 31 29 32 28 32 31 33 30 33 32 54 55 33 56 57 19 20 34 21 35 26 36 37 23 24 38 27 39 25 40 41 42 43 44 45 46 50 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 3 19 20 34 1 1 19 4 21 18 35 2 1 20 1 18 26 36 1 1 21 1 10 19 37 1 1 22 5 24 23 38 2 1 23 2 22 27 39 1 1 25 2 11 24 42 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 7.7888 1.6377 9.6856 10.3579 3.5345 6.5156 0.3644 6.8658 0.7147 8.5979 2.4467 9.4639 7.7318 3.3128 1.5807 8.5979 2.4467 9.0979 9.4069 8.0979 8.5979 2.9467 1.9467 3.2558 2.4467 7.5101 1.359 7.7318 9.4639 1.5807 3.3128 8.5979 2.4467 8.8164 9.8453 7.4855 8.0454 2.6653 1.3344 3.5658 3.8222 2.9992 8.0673 7.3392 1.9162 1.188 9.4335 10.8187 4.1511 10.0008 3.8497 6.1511 0 9.1348 8.0609 2.9837 1.9098 4.8978 4.8978 6.6579 4.5888 6.6579 6.5533 6.5533 3.31 3.31 3.31 3.31 1.81 1.81 1.81 1.81 0.31 0.31 5.8488 4.8978 5.8488 4.31 5.8488 5.8488 4.8978 4.31 6.6579 6.6579 2.81 2.81 2.81 2.81 1.31 1.31 6.4013 5.3362 5.7518 4.0285 6.4013 5.7518 4.3608 5.15 4.0285 6.9296 7.2538 6.9296 7.2538 7.2243 5.0036 6.593 3.12 3.12 7.0549 7.0549 0 0 0 0 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 5 6 6 10 10 11 11 12 12 13 13 14 14 15 15 18 19 20 21 22 23 25 28 29 30 31 29 32 28 32 31 33 30 33 3 4 26 10 5 27 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC00000000000000000000000000000122400000204000000000000000000000001E00100800000814E180060100034006002800000134000000010000000100000800008310020088000E4000070602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-amino-1-[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-azanyl-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H12N4O5.C8H12N4O4/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h2-6,13-15H,1H2,(H2,9,11,16);3-6,13-14H,1-2H2,(H2,9,11,15)/t3-,4-,5-,6-;4-,5+,6+/m10/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SEAXAKYIBMDIRL-ARORVFOUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.16662437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H24N8O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.41 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=NC(=NC2=O)N)CO)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 262 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.16662437 33 7 7 0 0 0 0 0 2 -1