[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

C109H101N30O39P6+ — CID 158057579

IUPAC[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESC[n+]1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)n[nH]1.Cc1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)no1.Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1.O=C1OCCN1c1ccc(-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(-n5cncn5)nc4)ccc3N12.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(-n5cnnn5)nc4)ccc3N12
InChIInChI=1S/C19H17N4O7P.C19H18N3O8P.2C18H17N6O6P.C18H16N5O6P.C17H15N6O6P/c1-10-21-18(22-30-10)14-4-2-12(8-20-14)11-3-5-15-13(6-11)7-16-17(9-28-31(25,26)27)29-19(24)23(15)16;23-18-21(5-6-28-18)17-4-2-12(9-20-17)11-1-3-14-13(7-11)8-15-16(10-29-31(25,26)27)30-19(24)22(14)15;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;24-18-23-14-3-1-11(12-2-4-17(20-7-12)22-10-19-9-21-22)5-13(14)6-15(23)16(29-18)8-28-30(25,26)27;24-17-23-13-3-1-10(11-2-4-16(18-7-11)22-9-19-20-21-22)5-12(13)6-14(23)15(29-17)8-28-30(25,26)27/h2-6,8,16-17H,7,9H2,1H3,(H2,25,26,27);1-4,7,9,15-16H,5-6,8,10H2,(H2,25,26,27);2*2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);1-5,7,9-10,15-16H,6,8H2,(H2,25,26,27);1-5,7,9,14-15H,6,8H2,(H2,25,26,27)/p+1/t16-,17-;4*15-,16-;14-,15-/m000000/s1
InChIKeyXRCBPVWDGJIULT-CSNSQXIDSA-O
MW2641.02 g/mol
LogP9.32
Rot. Bonds30

About [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 158057579) has the molecular formula C109H101N30O39P6+ and a molecular weight of 2641.02 g/mol. Its IUPAC name is [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID158057579
Molecular FormulaC109H101N30O39P6+
Molecular Weight2641.02 g/mol
Exact Mass2639.53
IUPAC Name[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESC[n+]1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)n[nH]1.Cc1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)no1.Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1.O=C1OCCN1c1ccc(-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(-n5cncn5)nc4)ccc3N12.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(-n5cnnn5)nc4)ccc3N12
InChIInChI=1S/C19H17N4O7P.C19H18N3O8P.2C18H17N6O6P.C18H16N5O6P.C17H15N6O6P/c1-10-21-18(22-30-10)14-4-2-12(8-20-14)11-3-5-15-13(6-11)7-16-17(9-28-31(25,26)27)29-19(24)23(15)16;23-18-21(5-6-28-18)17-4-2-12(9-20-17)11-1-3-14-13(7-11)8-15-16(10-29-31(25,26)27)30-19(24)22(14)15;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;24-18-23-14-3-1-11(12-2-4-17(20-7-12)22-10-19-9-21-22)5-13(14)6-15(23)16(29-18)8-28-30(25,26)27;24-17-23-13-3-1-10(11-2-4-16(18-7-11)22-9-19-20-21-22)5-12(13)6-14(23)15(29-17)8-28-30(25,26)27/h2-6,8,16-17H,7,9H2,1H3,(H2,25,26,27);1-4,7,9,15-16H,5-6,8,10H2,(H2,25,26,27);2*2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);1-5,7,9-10,15-16H,6,8H2,(H2,25,26,27);1-5,7,9,14-15H,6,8H2,(H2,25,26,27)/p+1/t16-,17-;4*15-,16-;14-,15-/m000000/s1
InChIKeyXRCBPVWDGJIULT-CSNSQXIDSA-O
XLogP9.32
TPSA886.96 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds30
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.02
LogP ≤ 59.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 158057579) is [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is C[n+]1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)n[nH]1.Cc1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)no1.Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](COP(=O)(O)O)OC(=O)N32)cn1.O=C1OCCN1c1ccc(-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(-n5cncn5)nc4)ccc3N12.O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(-n5cnnn5)nc4)ccc3N12.
What is the InChIKey of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is XRCBPVWDGJIULT-CSNSQXIDSA-O. The full InChI is InChI=1S/C19H17N4O7P.C19H18N3O8P.2C18H17N6O6P.C18H16N5O6P.C17H15N6O6P/c1-10-21-18(22-30-10)14-4-2-12(8-20-14)11-3-5-15-13(6-11)7-16-17(9-28-31(25,26)27)29-19(24)23(15)16;23-18-21(5-6-28-18)17-4-2-12(9-20-17)11-1-3-14-13(7-11)8-15-16(10-29-31(25,26)27)30-19(24)22(14)15;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;24-18-23-14-3-1-11(12-2-4-17(20-7-12)22-10-19-9-21-22)5-13(14)6-15(23)16(29-18)8-28-30(25,26)27;24-17-23-13-3-1-10(11-2-4-16(18-7-11)22-9-19-20-21-22)5-12(13)6-14(23)15(29-17)8-28-30(25,26)27/h2-6,8,16-17H,7,9H2,1H3,(H2,25,26,27);1-4,7,9,15-16H,5-6,8,10H2,(H2,25,26,27);2*2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);1-5,7,9-10,15-16H,6,8H2,(H2,25,26,27);1-5,7,9,14-15H,6,8H2,(H2,25,26,27)/p+1/t16-,17-;4*15-,16-;14-,15-/m000000/s1.
What are the key properties of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 2641.02 g/mol, XLogP of 9.32, 30 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-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-(3-methyl-2H-tetrazol-3-ium-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-(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)-1-oxo-6-[6-(2-oxo-1,3-oxazolidin-3-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-(tetrazol-1-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-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158057579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).