[2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride

C160H159ClN49O52P7 — CID 159086002

IUPAC[2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(CN(Cc5cn[nH]n5)C(=O)COP(=O)(O)O)cc4)cc3C[C@@H]12.CC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.CC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5N=NN=N5)nc4)cc3C[C@@H]12.CC(C)[C@H](N)C(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.Cl.Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)n1.Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(C5N=NN=N5)nc4)ccc3N12.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.O=[P+]([O-])OO.O=[P+]([O-])OO
InChIInChI=1S/C25H27N6O8P.C23H25N7O4.C20H21N6O6P.C20H18N6O4.C19H16N6O4.2C18H17N6O6P.C17H15N6O6P.ClH.2HO4P/c1-15(32)26-11-23-22-9-19-8-18(6-7-21(19)31(22)25(34)39-23)17-4-2-16(3-5-17)12-30(13-20-10-27-29-28-20)24(33)14-38-40(35,36)37;1-12(2)20(24)22(31)33-11-19-18-9-15-8-13(5-7-17(15)30(18)23(32)34-19)14-4-6-16(25-10-14)21-26-27-28-29(21)3;27-20-26-17-4-2-12(5-14(17)6-18(26)19(32-20)11-31-33(28,29)30)13-1-3-15(22-7-13)8-21-9-16-10-23-25-24-16;1-11(27)29-10-18-17-8-14-7-12(4-6-16(14)26(17)20(28)30-18)13-3-5-15(21-9-13)19-22-23-24-25(19)2;1-10(26)28-9-17-16-7-13-6-11(3-5-15(13)25(16)19(27)29-17)12-2-4-14(20-8-12)18-21-23-24-22-18;1-23-17(20-21-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;1-23-21-17(20-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;24-17-23-13-4-2-9(10-1-3-12(18-7-10)16-19-21-22-20-16)5-11(13)6-14(23)15(29-17)8-28-30(25,26)27;;2*1-4-5(2)3/h2-8,10,22-23H,9,11-14H2,1H3,(H,26,32)(H,27,28,29)(H2,35,36,37);4-8,10,12,18-20H,9,11,24H2,1-3H3;1-5,7,10,18-19,21H,6,8-9,11H2,(H,23,24,25)(H2,28,29,30);3-7,9,17-18H,8,10H2,1-2H3;2-6,8,16-18H,7,9H2,1H3;2*2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);1-5,7,14-16H,6,8H2,(H2,25,26,27);1H;2*1H/t22-,23-;18-,19-,20-;18-,19-;17-,18-;16-,17-;2*15-,16-;14-,15-;;;/m00000000.../s1
InChIKeyNYNQBCQJACFYFI-YANIWQGOSA-N
MW3852.59 g/mol
LogP14.82
Rot. Bonds49

About [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride

[2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride (PubChem CID 159086002) has the molecular formula C160H159ClN49O52P7 and a molecular weight of 3852.59 g/mol. Its IUPAC name is [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride.

Molecular Properties

Compound Name[2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride
PubChem CID159086002
Molecular FormulaC160H159ClN49O52P7
Molecular Weight3852.59 g/mol
Exact Mass3849.92
IUPAC Name[2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(CN(Cc5cn[nH]n5)C(=O)COP(=O)(O)O)cc4)cc3C[C@@H]12.CC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.CC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5N=NN=N5)nc4)cc3C[C@@H]12.CC(C)[C@H](N)C(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.Cl.Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)n1.Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(C5N=NN=N5)nc4)ccc3N12.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.O=[P+]([O-])OO.O=[P+]([O-])OO
InChIInChI=1S/C25H27N6O8P.C23H25N7O4.C20H21N6O6P.C20H18N6O4.C19H16N6O4.2C18H17N6O6P.C17H15N6O6P.ClH.2HO4P/c1-15(32)26-11-23-22-9-19-8-18(6-7-21(19)31(22)25(34)39-23)17-4-2-16(3-5-17)12-30(13-20-10-27-29-28-20)24(33)14-38-40(35,36)37;1-12(2)20(24)22(31)33-11-19-18-9-15-8-13(5-7-17(15)30(18)23(32)34-19)14-4-6-16(25-10-14)21-26-27-28-29(21)3;27-20-26-17-4-2-12(5-14(17)6-18(26)19(32-20)11-31-33(28,29)30)13-1-3-15(22-7-13)8-21-9-16-10-23-25-24-16;1-11(27)29-10-18-17-8-14-7-12(4-6-16(14)26(17)20(28)30-18)13-3-5-15(21-9-13)19-22-23-24-25(19)2;1-10(26)28-9-17-16-7-13-6-11(3-5-15(13)25(16)19(27)29-17)12-2-4-14(20-8-12)18-21-23-24-22-18;1-23-17(20-21-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;1-23-21-17(20-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;24-17-23-13-4-2-9(10-1-3-12(18-7-10)16-19-21-22-20-16)5-11(13)6-14(23)15(29-17)8-28-30(25,26)27;;2*1-4-5(2)3/h2-8,10,22-23H,9,11-14H2,1H3,(H,26,32)(H,27,28,29)(H2,35,36,37);4-8,10,12,18-20H,9,11,24H2,1-3H3;1-5,7,10,18-19,21H,6,8-9,11H2,(H,23,24,25)(H2,28,29,30);3-7,9,17-18H,8,10H2,1-2H3;2-6,8,16-18H,7,9H2,1H3;2*2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);1-5,7,14-16H,6,8H2,(H2,25,26,27);1H;2*1H/t22-,23-;18-,19-,20-;18-,19-;17-,18-;16-,17-;2*15-,16-;14-,15-;;;/m00000000.../s1
InChIKeyNYNQBCQJACFYFI-YANIWQGOSA-N
XLogP14.82
TPSA1322.31 Ų
H-Bond Donors17
H-Bond Acceptors79
Rotatable Bonds49
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003852.59
LogP ≤ 514.82
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1079

Analyze [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride with MolForge

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What is the IUPAC name of [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride?
The IUPAC name of [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride (CID 159086002) is [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride.
What is the SMILES notation for [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride?
The canonical SMILES for [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(CN(Cc5cn[nH]n5)C(=O)COP(=O)(O)O)cc4)cc3C[C@@H]12.CC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.CC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5N=NN=N5)nc4)cc3C[C@@H]12.CC(C)[C@H](N)C(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3C[C@@H]12.Cl.Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)n1.Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(C5N=NN=N5)nc4)ccc3N12.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.O=[P+]([O-])OO.O=[P+]([O-])OO.
What is the InChIKey of [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride?
The InChIKey is NYNQBCQJACFYFI-YANIWQGOSA-N. The full InChI is InChI=1S/C25H27N6O8P.C23H25N7O4.C20H21N6O6P.C20H18N6O4.C19H16N6O4.2C18H17N6O6P.C17H15N6O6P.ClH.2HO4P/c1-15(32)26-11-23-22-9-19-8-18(6-7-21(19)31(22)25(34)39-23)17-4-2-16(3-5-17)12-30(13-20-10-27-29-28-20)24(33)14-38-40(35,36)37;1-12(2)20(24)22(31)33-11-19-18-9-15-8-13(5-7-17(15)30(18)23(32)34-19)14-4-6-16(25-10-14)21-26-27-28-29(21)3;27-20-26-17-4-2-12(5-14(17)6-18(26)19(32-20)11-31-33(28,29)30)13-1-3-15(22-7-13)8-21-9-16-10-23-25-24-16;1-11(27)29-10-18-17-8-14-7-12(4-6-16(14)26(17)20(28)30-18)13-3-5-15(21-9-13)19-22-23-24-25(19)2;1-10(26)28-9-17-16-7-13-6-11(3-5-15(13)25(16)19(27)29-17)12-2-4-14(20-8-12)18-21-23-24-22-18;1-23-17(20-21-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;1-23-21-17(20-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;24-17-23-13-4-2-9(10-1-3-12(18-7-10)16-19-21-22-20-16)5-11(13)6-14(23)15(29-17)8-28-30(25,26)27;;2*1-4-5(2)3/h2-8,10,22-23H,9,11-14H2,1H3,(H,26,32)(H,27,28,29)(H2,35,36,37);4-8,10,12,18-20H,9,11,24H2,1-3H3;1-5,7,10,18-19,21H,6,8-9,11H2,(H,23,24,25)(H2,28,29,30);3-7,9,17-18H,8,10H2,1-2H3;2-6,8,16-18H,7,9H2,1H3;2*2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);1-5,7,14-16H,6,8H2,(H2,25,26,27);1H;2*1H/t22-,23-;18-,19-,20-;18-,19-;17-,18-;16-,17-;2*15-,16-;14-,15-;;;/m00000000.../s1.
What are the key properties of [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride?
[2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride has a molecular weight of 3852.59 g/mol, XLogP of 14.82, 49 rotatable bonds, 17 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]phenyl]methyl-(2H-triazol-4-ylmethyl)amino]-2-oxoethyl] dihydrogen phosphate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl acetate;[(3R,3aS)-1-oxo-6-[6-(5H-tetrazol-5-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate;bis(hydroperoxy-oxido-oxophosphanium);hydrochloride is sourced from PubChem (CID 159086002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).