9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide

C62H70F4N26O14P4S4 — CID 159755283

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide (PubChem CID 159755283) has the molecular formula C62H70F4N26O14P4S4 and a molecular weight of 1731.57 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
• PubChem CID: 159755283
• Molecular Formula: C62H70F4N26O14P4S4
• Molecular Weight: 1731.57 g/mol
• Exact Mass: 1730.33
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
• SMILES: N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CCP(=O)(S)O[C@H]2[C@H]1F.[C-]#[N+]CCOP1(=S)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C41H39F2N13O8P2S2.C21H25F2N11O6P2S2.2H3N/c1-45-15-17-60-66(68)52-19-27-33(29(43)41(62-27)56-23-51-31-35(47-21-49-37(31)56)54-39(58)25-11-6-3-7-12-25)63-65(67,59-16-8-14-44)18-13-26-32(64-66)28(42)40(61-26)55-22-50-30-34(46-20-48-36(30)55)53-38(57)24-9-4-2-5-10-24;22-10-14-8(37-20(10)33-6-30-12-16(24)26-4-28-18(12)33)1-2-41(35,43)39-15-9(3-32-42(36,44)40-14)38-21(11(15)23)34-7-31-13-17(25)27-5-29-19(13)34;;/h2-7,9-12,20-23,26-29,32-33,40-41H,8,13,15-19H2,(H,52,68)(H,46,48,53,57)(H,47,49,54,58);4-11,14-15,20-21H,1-3H2,(H,35,43)(H2,24,26,28)(H2,25,27,29)(H2,32,36,44);2*1H3/t26-,27-,28-,29-,32-,33-,40-,41-,65?,66?;8-,9-,10-,11-,14-,15-,20-,21-,41?,42?;;/m11../s1
• InChIKey: WNRCHHAHSMJOFR-VHUGKZCGSA-N
• XLogP: 7.53
• TPSA: 536.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.57
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide (CID 159755283) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide is N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CCP(=O)(S)O[C@H]2[C@H]1F.[C-]#[N+]CCOP1(=S)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)CC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

The InChIKey is WNRCHHAHSMJOFR-VHUGKZCGSA-N. The full InChI is InChI=1S/C41H39F2N13O8P2S2.C21H25F2N11O6P2S2.2H3N/c1-45-15-17-60-66(68)52-19-27-33(29(43)41(62-27)56-23-51-31-35(47-21-49-37(31)56)54-39(58)25-11-6-3-7-12-25)63-65(67,59-16-8-14-44)18-13-26-32(64-66)28(42)40(61-26)55-22-50-30-34(46-20-48-36(30)55)53-38(57)24-9-4-2-5-10-24;22-10-14-8(37-20(10)33-6-30-12-16(24)26-4-28-18(12)33)1-2-41(35,43)39-15-9(3-32-42(36,44)40-14)38-21(11(15)23)34-7-31-13-17(25)27-5-29-19(13)34;;/h2-7,9-12,20-23,26-29,32-33,40-41H,8,13,15-19H2,(H,52,68)(H,46,48,53,57)(H,47,49,54,58);4-11,14-15,20-21H,1-3H2,(H,35,43)(H2,24,26,28)(H2,25,27,29)(H2,32,36,44);2*1H3/t26-,27-,28-,29-,32-,33-,40-,41-,65?,66?;8-,9-,10-,11-,14-,15-,20-,21-,41?,42?;;/m11../s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide has a molecular weight of 1731.57 g/mol, XLogP of 7.53, 14 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159755283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).