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

C64H88F2N20O20P4S6Si2 — CID 159342952

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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane (PubChem CID 159342952) has the molecular formula C64H88F2N20O20P4S6Si2 and a molecular weight of 1867.99 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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane
• PubChem CID: 159342952
• Molecular Formula: C64H88F2N20O20P4S6Si2
• Molecular Weight: 1867.99 g/mol
• Exact Mass: 1866.33
• 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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane
• SMILES: C.CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(O)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)(O)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
• InChI: InChI=1S/C37H47FN10O11P2S3Si.C26H37FN10O9P2S3Si.CH4/c1-18(2)31(49)45-36-44-30-24(33(51)46-36)42-17-48(30)35-27-26(59-65(6,7)37(3,4)5)21(64-35)14-55-61(62,63)58-25-20(13-54-60(52,53)57-27)56-34(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)46-17-12-7-42-48(49,50)45-16-11(43-23(13(16)27)36-9-32-14-19(28)30-8-31-20(14)36)6-41-47(39,40)44-18(17)24(51-12)37-10-33-15-21(37)34-25(29)35-22(15)38;/h8-12,15-18,20-22,25-27,34-35H,13-14H2,1-7H3,(H,52,53)(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,39,40)(H,49,50)(H2,28,30,31)(H3,29,34,35,38);1H4/t20-,21-,22+,25-,26-,27-,34-,35-;11-,12-,13+,16-,17-,18-,23-,24-;/m11./s1
• InChIKey: LGJALDPRVHLZHD-GIHGYXFPSA-N
• XLogP: 10.19
• TPSA: 509.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.99
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane (CID 159342952) 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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane is C.CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(O)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)(O)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

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

The InChIKey is LGJALDPRVHLZHD-GIHGYXFPSA-N. The full InChI is InChI=1S/C37H47FN10O11P2S3Si.C26H37FN10O9P2S3Si.CH4/c1-18(2)31(49)45-36-44-30-24(33(51)46-36)42-17-48(30)35-27-26(59-65(6,7)37(3,4)5)21(64-35)14-55-61(62,63)58-25-20(13-54-60(52,53)57-27)56-34(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)46-17-12-7-42-48(49,50)45-16-11(43-23(13(16)27)36-9-32-14-19(28)30-8-31-20(14)36)6-41-47(39,40)44-18(17)24(51-12)37-10-33-15-21(37)34-25(29)35-22(15)38;/h8-12,15-18,20-22,25-27,34-35H,13-14H2,1-7H3,(H,52,53)(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,39,40)(H,49,50)(H2,28,30,31)(H3,29,34,35,38);1H4/t20-,21-,22+,25-,26-,27-,34-,35-;11-,12-,13+,16-,17-,18-,23-,24-;/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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane has a molecular weight of 1867.99 g/mol, XLogP of 10.19, 12 rotatable bonds, 10 hydrogen bond donors, and 38 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-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-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;methane is sourced from PubChem (CID 159342952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).