9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane

C47H63Cl2N20O18P4S4Si- — CID 159209122

About 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane

9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane (PubChem CID 159209122) has the molecular formula C47H63Cl2N20O18P4S4Si- and a molecular weight of 1547.30 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane
• PubChem CID: 159209122
• Molecular Formula: C47H63Cl2N20O18P4S4Si-
• Molecular Weight: 1547.30 g/mol
• Exact Mass: 1545.16
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane
• SMILES: C.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2OCP(O)(=S)O[C@H]3[C@@H](Cl)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]1[C@H](n1cnc3c(N)ncnc31)O2.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](OCP([O-])(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C26H37ClN10O9P2S2Si.C20H23ClN10O9P2S2.CH4/c1-26(2,3)51(4,5)46-18-17-24(37-10-35-15-20(29)31-8-33-22(15)37)43-25(18)40-11-47(38,49)44-16-12(6-41-48(39,50)45-17)42-23(13(16)27)36-9-34-14-19(28)30-7-32-21(14)36;21-8-12-7(37-18(8)30-4-28-9-14(22)24-2-26-16(9)30)1-36-42(34,44)40-13-11(32)20(35-6-41(33,43)39-12)38-19(13)31-5-29-10-15(23)25-3-27-17(10)31;/h7-10,12-13,16-18,23-25H,6,11H2,1-5H3,(H,38,49)(H,39,50)(H2,28,30,32)(H2,29,31,33);2-5,7-8,11-13,18-20,32H,1,6H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);1H4/p-1/t12-,13-,16-,17-,18+,23-,24-,25+,47?,48?;7-,8-,11+,12-,13-,18-,19-,20+,41?,42?;/m11./s1
• InChIKey: KQGOAMCCRZOFEL-UBBURPMLSA-M
• XLogP: 3.54
• TPSA: 499.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.30
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane (CID 159209122) is 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane is C.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2OCP(O)(=S)O[C@H]3[C@@H](Cl)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]1[C@H](n1cnc3c(N)ncnc31)O2.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](OCP([O-])(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?

The InChIKey is KQGOAMCCRZOFEL-UBBURPMLSA-M. The full InChI is InChI=1S/C26H37ClN10O9P2S2Si.C20H23ClN10O9P2S2.CH4/c1-26(2,3)51(4,5)46-18-17-24(37-10-35-15-20(29)31-8-33-22(15)37)43-25(18)40-11-47(38,49)44-16-12(6-41-48(39,50)45-17)42-23(13(16)27)36-9-34-14-19(28)30-7-32-21(14)36;21-8-12-7(37-18(8)30-4-28-9-14(22)24-2-26-16(9)30)1-36-42(34,44)40-13-11(32)20(35-6-41(33,43)39-12)38-19(13)31-5-29-10-15(23)25-3-27-17(10)31;/h7-10,12-13,16-18,23-25H,6,11H2,1-5H3,(H,38,49)(H,39,50)(H2,28,30,32)(H2,29,31,33);2-5,7-8,11-13,18-20,32H,1,6H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);1H4/p-1/t12-,13-,16-,17-,18+,23-,24-,25+,47?,48?;7-,8-,11+,12-,13-,18-,19-,20+,41?,42?;/m11./s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?

9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane has a molecular weight of 1547.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-chloro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine;(1R,6R,8R,9R,10R,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3-hydroxy-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane is sourced from PubChem (CID 159209122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).