(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate

C87H120Cl2F4N18O23 — CID 160800434

About (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate

(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate (PubChem CID 160800434) has the molecular formula C87H120Cl2F4N18O23 and a molecular weight of 1932.92 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate
• PubChem CID: 160800434
• Molecular Formula: C87H120Cl2F4N18O23
• Molecular Weight: 1932.92 g/mol
• Exact Mass: 1930.81
• IUPAC Name: (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate
• SMILES: 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](C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.COC1OC(C)C(F)(F)C1O.COCC1OC(C)C(F)(F)C1O.COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.CO[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.C[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@@H]1O.O
• InChI: InChI=1S/C45H58N4O7.C11H14ClN5O3.C10H12ClN5O3.C8H12N4O3.C7H12F2O3.C6H10F2O3.H2O/c1-8-41(52)23-28-24-44(39(50)55-6,36-30(15-19-48(25-28)26-41)29-13-10-11-14-33(29)46-36)32-21-31-34(22-35(32)54-5)47(4)38-43(31)17-20-49-18-12-16-42(9-2,37(43)49)27(3)45(38,53)40(51)56-7;1-19-3-6-5(18)2-7(20-6)17-4-14-8-9(13)15-11(12)16-10(8)17;1-18-9-4(17)2-5(19-9)16-3-13-6-7(12)14-10(11)15-8(6)16;1-4-5(13)2-6(15-4)12-3-10-7(9)11-8(12)14;1-4-7(8,9)6(10)5(12-4)3-11-2;1-3-6(7,8)4(9)5(10-2)11-3;/h10-14,16,21-22,27-28,37-38,46,52-53H,8-9,15,17-20,23-26H2,1-7H3;4-7,18H,2-3H2,1H3,(H2,13,15,16);3-5,9,17H,2H2,1H3,(H2,12,14,15);3-6,13H,2H2,1H3,(H2,9,11,14);4-6,10H,3H2,1-2H3;3-5,9H,1-2H3;1H2/t27-,28+,37+,38-,41+,42+,43-,44+,45-;5-,6+,7+;4-,5+,9-;4-,5+,6-;;;/m1001.../s1
• InChIKey: JCIDCCVZGUIELZ-KVTWEUMLSA-N
• XLogP: 4.22
• TPSA: 556.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate?

The IUPAC name of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate (CID 160800434) is (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate.

What is the SMILES notation for (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate?

The canonical SMILES for (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate is 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](C)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.COC1OC(C)C(F)(F)C1O.COCC1OC(C)C(F)(F)C1O.COC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.CO[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.C[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@@H]1O.O.

What is the InChIKey of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate?

The InChIKey is JCIDCCVZGUIELZ-KVTWEUMLSA-N. The full InChI is InChI=1S/C45H58N4O7.C11H14ClN5O3.C10H12ClN5O3.C8H12N4O3.C7H12F2O3.C6H10F2O3.H2O/c1-8-41(52)23-28-24-44(39(50)55-6,36-30(15-19-48(25-28)26-41)29-13-10-11-14-33(29)46-36)32-21-31-34(22-35(32)54-5)47(4)38-43(31)17-20-49-18-12-16-42(9-2,37(43)49)27(3)45(38,53)40(51)56-7;1-19-3-6-5(18)2-7(20-6)17-4-14-8-9(13)15-11(12)16-10(8)17;1-18-9-4(17)2-5(19-9)16-3-13-6-7(12)14-10(11)15-8(6)16;1-4-5(13)2-6(15-4)12-3-10-7(9)11-8(12)14;1-4-7(8,9)6(10)5(12-4)3-11-2;1-3-6(7,8)4(9)5(10-2)11-3;/h10-14,16,21-22,27-28,37-38,46,52-53H,8-9,15,17-20,23-26H2,1-7H3;4-7,18H,2-3H2,1H3,(H2,13,15,16);3-5,9,17H,2H2,1H3,(H2,12,14,15);3-6,13H,2H2,1H3,(H2,9,11,14);4-6,10H,3H2,1-2H3;3-5,9H,1-2H3;1H2/t27-,28+,37+,38-,41+,42+,43-,44+,45-;5-,6+,7+;4-,5+,9-;4-,5+,6-;;;/m1001.../s1.

What are the key properties of (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate?

(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate has a molecular weight of 1932.92 g/mol, XLogP of 4.22, 15 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-methoxyoxolan-3-ol;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,3,5-triazin-2-one;4,4-difluoro-2-(methoxymethyl)-5-methyloxolan-3-ol;4,4-difluoro-2-methoxy-5-methyloxolan-3-ol;methyl (1R,9R,10R,11R,12S,19S)-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-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;hydrate is sourced from PubChem (CID 160800434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).