[(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide

C66H86B4F3N27O30P6S2-4 — CID 161475942

About [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide

[(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide (PubChem CID 161475942) has the molecular formula C66H86B4F3N27O30P6S2-4 and a molecular weight of 2087.79 g/mol. Its IUPAC name is [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide.

Molecular Properties

• Compound Name: [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
• PubChem CID: 161475942
• Molecular Formula: C66H86B4F3N27O30P6S2-4
• Molecular Weight: 2087.79 g/mol
• Exact Mass: 2087.42
• IUPAC Name: [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
• SMILES: [BH3-][P@@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.[BH3-][P@@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O[P@]([BH3-])(=O)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.[BH3-][P@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC
• InChI: InChI=1S/C22H30B2FN9O10P2.2C22H28BFN9O10P2S/c1-8-31-19-13(20(35)32-8)30-7-34(19)22-16-15(38-2)10(42-22)4-40-45(23,36)43-14-9(3-39-46(24,37)44-16)41-21(11(14)25)33-6-29-12-17(26)27-5-28-18(12)33;2*1-8-30-19-13(20(34)31-8)29-7-33(19)22-16-15(37-2)10(41-22)3-38-44(23,35)42-14-9(4-39-45(36,46)43-16)40-21(11(14)24)32-6-28-12-17(25)26-5-27-18(12)32/h5-7,9-11,14-16,21-22H,3-4H2,1-2,23-24H3,(H2,26,27,28)(H,31,32,35);2*5-7,9-11,14-16,21-22H,3-4H2,1-2,23H3,(H,36,46)(H2,25,26,27)(H,30,31,34)/q-2;2*-1/t9?,10?,11?,14?,15?,16?,21?,22?,45-,46-;2*9?,10?,11?,14?,15?,16?,21?,22?,44-,45?/m110/s1
• InChIKey: WDSDZFKCHTVOHX-QVESBVGESA-N
• XLogP: -1.41
• TPSA: 698.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 54
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.79
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

The IUPAC name of [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide (CID 161475942) is [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide.

What is the SMILES notation for [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

The canonical SMILES for [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide is [BH3-][P@@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(OP(O)(=S)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.[BH3-][P@@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O[P@]([BH3-])(=O)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.[BH3-][P@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.

What is the InChIKey of [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

The InChIKey is WDSDZFKCHTVOHX-QVESBVGESA-N. The full InChI is InChI=1S/C22H30B2FN9O10P2.2C22H28BFN9O10P2S/c1-8-31-19-13(20(35)32-8)30-7-34(19)22-16-15(38-2)10(42-22)4-40-45(23,36)43-14-9(3-39-46(24,37)44-16)41-21(11(14)25)33-6-29-12-17(26)27-5-28-18(12)33;2*1-8-30-19-13(20(34)31-8)29-7-33(19)22-16-15(37-2)10(41-22)3-38-44(23,35)42-14-9(4-39-45(36,46)43-16)40-21(11(14)24)32-6-28-12-17(25)26-5-27-18(12)32/h5-7,9-11,14-16,21-22H,3-4H2,1-2,23-24H3,(H2,26,27,28)(H,31,32,35);2*5-7,9-11,14-16,21-22H,3-4H2,1-2,23H3,(H,36,46)(H2,25,26,27)(H,30,31,34)/q-2;2*-1/t9?,10?,11?,14?,15?,16?,21?,22?,45-,46-;2*9?,10?,11?,14?,15?,16?,21?,22?,44-,45?/m110/s1.

What are the key properties of [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

[(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide has a molecular weight of 2087.79 g/mol, XLogP of -1.41, 9 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,12R)-8-(6-aminopurin-9-yl)-3-boranuidyl-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12R)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide;[(12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-17-(2-methyl-6-oxo-1H-purin-9-yl)-3,12-dioxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide is sourced from PubChem (CID 161475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).