(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

C109H139ClF5N28O29P — CID 157406288

IUPAC(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCC(C)(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1.Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.Nc1nc2c(CN3CC(O)C(CO)C3)c[nH]c2c(=O)[nH]1.Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C46H58N4O9.C12H9F3N2O2.C12H20N5O4P.C12H17N5O3.C10H12ClN5O3.C9H11F2N3O4.C8H12N4O4/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15;1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18;13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17;11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6;10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;2-6H,1H3,(H,17,18);7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18);1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20);3-6,17-18H,1-2H2,(H2,12,14,15);1-2,4,6-7,15-16H,3H2,(H2,12,13,17);3-6,13-14H,1-2H2,(H2,9,11,15)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;;;;4-,5+,6+;;4-,5+,6+/m0...0.0/s1
InChIKeyBNTFKZUPOFPAHS-UYFLLYRPSA-N
MW2466.89 g/mol
LogP2.82
Rot. Bonds24

About (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 157406288) has the molecular formula C109H139ClF5N28O29P and a molecular weight of 2466.89 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID157406288
Molecular FormulaC109H139ClF5N28O29P
Molecular Weight2466.89 g/mol
Exact Mass2464.96
IUPAC Name(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCC(C)(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1.Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.Nc1nc2c(CN3CC(O)C(CO)C3)c[nH]c2c(=O)[nH]1.Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C46H58N4O9.C12H9F3N2O2.C12H20N5O4P.C12H17N5O3.C10H12ClN5O3.C9H11F2N3O4.C8H12N4O4/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15;1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18;13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17;11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6;10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;2-6H,1H3,(H,17,18);7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18);1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20);3-6,17-18H,1-2H2,(H2,12,14,15);1-2,4,6-7,15-16H,3H2,(H2,12,13,17);3-6,13-14H,1-2H2,(H2,9,11,15)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;;;;4-,5+,6+;;4-,5+,6+/m0...0.0/s1
InChIKeyBNTFKZUPOFPAHS-UYFLLYRPSA-N
XLogP2.82
TPSA841.01 Ų
H-Bond Donors22
H-Bond Acceptors50
Rotatable Bonds24
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002466.89
LogP ≤ 52.82
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide (CID 157406288) is (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide is CC(C)(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1.Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.Nc1nc2c(CN3CC(O)C(CO)C3)c[nH]c2c(=O)[nH]1.Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is BNTFKZUPOFPAHS-UYFLLYRPSA-N. The full InChI is InChI=1S/C46H58N4O9.C12H9F3N2O2.C12H20N5O4P.C12H17N5O3.C10H12ClN5O3.C9H11F2N3O4.C8H12N4O4/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15;1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18;13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17;11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6;10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;2-6H,1H3,(H,17,18);7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18);1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20);3-6,17-18H,1-2H2,(H2,12,14,15);1-2,4,6-7,15-16H,3H2,(H2,12,13,17);3-6,13-14H,1-2H2,(H2,9,11,15)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;;;;4-,5+,6+;;4-,5+,6+/m0...0.0/s1.
What are the key properties of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 2466.89 g/mol, XLogP of 2.82, 24 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;2-amino-7-[[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;[5-(2-amino-6-oxo-1H-purin-9-yl)-3,3-dimethylpentyl]phosphonic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 157406288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).