2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane

C66H104F2N24O18P4S8Si2 — CID 161322531

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane (PubChem CID 161322531) has the molecular formula C66H104F2N24O18P4S8Si2 and a molecular weight of 1996.31 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane
• PubChem CID: 161322531
• Molecular Formula: C66H104F2N24O18P4S8Si2
• Molecular Weight: 1996.31 g/mol
• Exact Mass: 1994.42
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane
• SMILES: C.CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@H]3OP(=S)(S)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=S)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CN.CN.N.N
• InChI: InChI=1S/C37H47FN10O10P2S4Si.C26H37FN10O8P2S4Si.2CH5N.CH4.2H3N/c1-18(2)31(49)45-36-44-30-24(33(51)46-36)42-17-48(30)35-27-26(58-65(6,7)37(3,4)5)21(64-35)14-54-60(62,63)57-25-20(13-53-59(52,61)56-27)55-34(22(25)38)47-16-41-23-28(39-15-40-29(23)47)43-32(50)19-11-9-8-10-12-19;1-26(2,3)52(4,5)45-17-12-7-41-47(49,50)44-16-11(42-23(13(16)27)36-9-32-14-19(28)30-8-31-20(14)36)6-40-46(39,48)43-18(17)24(51-12)37-10-33-15-21(37)34-25(29)35-22(15)38;2*1-2;;;/h8-12,15-18,20-22,25-27,34-35H,13-14H2,1-7H3,(H,52,61)(H,62,63)(H,39,40,43,50)(H2,44,45,46,49,51);8-13,16-18,23-24H,6-7H2,1-5H3,(H,39,48)(H,49,50)(H2,28,30,31)(H3,29,34,35,38);2*2H2,1H3;1H4;2*1H3/t20-,21-,22+,25-,26-,27-,34-,35-,59?;11-,12-,13+,16-,17-,18-,23-,24-,46?;;;;;/m11...../s1
• InChIKey: NWUGQRNKTOAZMK-KTPQBIPTSA-N
• XLogP: 10.72
• TPSA: 594.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.31
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane (CID 161322531) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane is C.CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@H]3OP(=S)(S)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=S)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CN.CN.N.N.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane?

The InChIKey is NWUGQRNKTOAZMK-KTPQBIPTSA-N. The full InChI is InChI=1S/C37H47FN10O10P2S4Si.C26H37FN10O8P2S4Si.2CH5N.CH4.2H3N/c1-18(2)31(49)45-36-44-30-24(33(51)46-36)42-17-48(30)35-27-26(58-65(6,7)37(3,4)5)21(64-35)14-54-60(62,63)57-25-20(13-53-59(52,61)56-27)55-34(22(25)38)47-16-41-23-28(39-15-40-29(23)47)43-32(50)19-11-9-8-10-12-19;1-26(2,3)52(4,5)45-17-12-7-41-47(49,50)44-16-11(42-23(13(16)27)36-9-32-14-19(28)30-8-31-20(14)36)6-40-46(39,48)43-18(17)24(51-12)37-10-33-15-21(37)34-25(29)35-22(15)38;2*1-2;;;/h8-12,15-18,20-22,25-27,34-35H,13-14H2,1-7H3,(H,52,61)(H,62,63)(H,39,40,43,50)(H2,44,45,46,49,51);8-13,16-18,23-24H,6-7H2,1-5H3,(H,39,48)(H,49,50)(H2,28,30,31)(H3,29,34,35,38);2*2H2,1H3;1H4;2*1H3/t20-,21-,22+,25-,26-,27-,34-,35-,59?;11-,12-,13+,16-,17-,18-,23-,24-,46?;;;;;/m11...../s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane has a molecular weight of 1996.31 g/mol, XLogP of 10.72, 12 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane is sourced from PubChem (CID 161322531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).