tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine

C134H154N54O58P12S12 — CID 159384756

About tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine

tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine (PubChem CID 159384756) has the molecular formula C134H154N54O58P12S12 and a molecular weight of 4205.52 g/mol. Its IUPAC name is tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine.

Molecular Properties

• Compound Name: tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine
• PubChem CID: 159384756
• Molecular Formula: C134H154N54O58P12S12
• Molecular Weight: 4205.52 g/mol
• Exact Mass: 4202.43
• IUPAC Name: tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(=O)(S)O[C@@H]1[C@@H]2C)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2C)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21
• InChI: InChI=1S/2C23H27N9O9P2S2.4C22H25N9O10P2S2/c2*1-10-12-3-36-42(33,44)41-17-16-22(32-9-30-14-18(24)26-7-28-20(14)32)39-23(17,4-35-16)5-37-43(34,45)40-15(10)21(38-12)31-8-29-13-11(2)25-6-27-19(13)31;4*1-9-11-18(26-5-24-9)30(7-28-11)20-14-13(32)10(38-20)2-36-42(33,44)41-16-15-21(31-8-29-12-17(23)25-6-27-19(12)31)39-22(16,3-35-15)4-37-43(34,45)40-14/h2*6-10,12,15-17,21-22H,3-5H2,1-2H3,(H,33,44)(H,34,45)(H2,24,26,28);4*5-8,10,13-16,20-21,32H,2-4H2,1H3,(H,33,44)(H,34,45)(H2,23,25,27)/t2*10-,12-,15-,16-,17?,21-,22-,23-,42?,43?;4*10-,13-,14-,15-,16?,20-,21-,22-,42?,43?/m111111/s1
• InChIKey: LLIXGONFZBKAGX-ICYCZFNWSA-N
• XLogP: 1.77
• TPSA: 1387.50 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 112
• Rotatable Bonds: 12
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4205.52
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	112

Frequently Asked Questions

What is the IUPAC name of tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine?

The IUPAC name of tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine (CID 159384756) is tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine.

What is the SMILES notation for tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine?

The canonical SMILES for tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine is Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(=O)(S)O[C@@H]1[C@@H]2C)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2C)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(N)ncnc21.

What is the InChIKey of tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine?

The InChIKey is LLIXGONFZBKAGX-ICYCZFNWSA-N. The full InChI is InChI=1S/2C23H27N9O9P2S2.4C22H25N9O10P2S2/c2*1-10-12-3-36-42(33,44)41-17-16-22(32-9-30-14-18(24)26-7-28-20(14)32)39-23(17,4-35-16)5-37-43(34,45)40-15(10)21(38-12)31-8-29-13-11(2)25-6-27-19(13)31;4*1-9-11-18(26-5-24-9)30(7-28-11)20-14-13(32)10(38-20)2-36-42(33,44)41-16-15-21(31-8-29-12-17(23)25-6-27-19(12)31)39-22(16,3-35-15)4-37-43(34,45)40-14/h2*6-10,12,15-17,21-22H,3-5H2,1-2H3,(H,33,44)(H,34,45)(H2,24,26,28);4*5-8,10,13-16,20-21,32H,2-4H2,1H3,(H,33,44)(H,34,45)(H2,23,25,27)/t2*10-,12-,15-,16-,17?,21-,22-,23-,42?,43?;4*10-,13-,14-,15-,16?,20-,21-,22-,42?,43?/m111111/s1.

What are the key properties of tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine?

tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine has a molecular weight of 4205.52 g/mol, XLogP of 1.77, 12 rotatable bonds, 22 hydrogen bond donors, and 112 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis((1R,6R,7R,9R,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-20-ol);9-[(1R,6R,7R,9S,15R,19R,20R)-4,12-dihydroxy-20-methyl-7-(6-methylpurin-9-yl)-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine;9-[(1R,6R,7R,9S,15R,19R,20R)-12-hydroxy-20-methyl-7-(6-methylpurin-9-yl)-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-amine is sourced from PubChem (CID 159384756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).