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

C136H154N50O57P12S12 — CID 161096629

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

tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide (PubChem CID 161096629) has the molecular formula C136H154N50O57P12S12 and a molecular weight of 4157.51 g/mol. Its IUPAC name is tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide.

Molecular Properties

• Compound Name: tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide
• PubChem CID: 161096629
• Molecular Formula: C136H154N50O57P12S12
• Molecular Weight: 4157.51 g/mol
• Exact Mass: 4154.42
• IUPAC Name: tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(C)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(C)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(C)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@H]1C[C@@H](OP(=O)(S)OC3)[C@H](n2cnc3c(C)ncnc32)O1.Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@H]1C[C@@H](OP(O)(=S)OC3)[C@H](n2cnc3c(N)ncnc32)O1.Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@H]1C[C@@H](OP(O)(=S)OC3)[C@H](n2cnc3c(N)ncnc32)O1
• InChI: InChI=1S/3C23H26N8O10P2S2.C23H26N8O9P2S2.2C22H25N9O9P2S2/c3*1-10-13-19(26-6-24-10)30(8-28-13)21-16-15(32)12(38-21)3-36-42(33,44)41-18-17-22(31-9-29-14-11(2)25-7-27-20(14)31)39-23(18,4-35-17)5-37-43(34,45)40-16;1-11-15-19(26-7-24-11)30(9-28-15)21-14-3-13(37-21)4-35-41(32,43)40-18-17-22(31-10-29-16-12(2)25-8-27-20(16)31)38-23(18,5-34-17)6-36-42(33,44)39-14;2*1-10-13-18(26-6-24-10)31(8-28-13)21-15-16-22(38-21,4-34-15)5-36-42(33,44)39-12-2-11(3-35-41(32,43)40-16)37-20(12)30-9-29-14-17(23)25-7-27-19(14)30/h3*6-9,12,15-18,21-22,32H,3-5H2,1-2H3,(H,33,44)(H,34,45);7-10,13-14,17-18,21-22H,3-6H2,1-2H3,(H,32,43)(H,33,44);2*6-9,11-12,15-16,20-21H,2-5H2,1H3,(H,32,43)(H,33,44)(H2,23,25,27)/t3*12-,15-,16-,17-,18+,21-,22-,23-,42?,43?;13-,14+,17+,18-,21+,22+,23+,41?,42?;2*11-,12+,15+,16-,20+,21+,22+,41?,42?/m111000/s1
• InChIKey: UHWOAMBFAQPJEQ-NYESUZEYSA-N
• XLogP: 5.21
• TPSA: 1263.19 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 107
• Rotatable Bonds: 12
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4157.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	107

Frequently Asked Questions

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

The IUPAC name of tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide (CID 161096629) is tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide.

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

The canonical SMILES for tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide is Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(C)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(C)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@H]4OC[C@]3(COP(O)(=S)O[C@@H]1[C@@H]2O)O[C@H]4n1cnc2c(C)ncnc21.Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@H]1C[C@@H](OP(=O)(S)OC3)[C@H](n2cnc3c(C)ncnc32)O1.Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@H]1C[C@@H](OP(O)(=S)OC3)[C@H](n2cnc3c(N)ncnc32)O1.Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@H]1C[C@@H](OP(O)(=S)OC3)[C@H](n2cnc3c(N)ncnc32)O1.

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

The InChIKey is UHWOAMBFAQPJEQ-NYESUZEYSA-N. The full InChI is InChI=1S/3C23H26N8O10P2S2.C23H26N8O9P2S2.2C22H25N9O9P2S2/c3*1-10-13-19(26-6-24-10)30(8-28-13)21-16-15(32)12(38-21)3-36-42(33,44)41-18-17-22(31-9-29-14-11(2)25-7-27-20(14)31)39-23(18,4-35-17)5-37-43(34,45)40-16;1-11-15-19(26-7-24-11)30(9-28-15)21-14-3-13(37-21)4-35-41(32,43)40-18-17-22(31-10-29-16-12(2)25-8-27-20(16)31)38-23(18,5-34-17)6-36-42(33,44)39-14;2*1-10-13-18(26-6-24-10)31(8-28-13)21-15-16-22(38-21,4-34-15)5-36-42(33,44)39-12-2-11(3-35-41(32,43)40-16)37-20(12)30-9-29-14-17(23)25-7-27-19(14)30/h3*6-9,12,15-18,21-22,32H,3-5H2,1-2H3,(H,33,44)(H,34,45);7-10,13-14,17-18,21-22H,3-6H2,1-2H3,(H,32,43)(H,33,44);2*6-9,11-12,15-16,20-21H,2-5H2,1H3,(H,32,43)(H,33,44)(H2,23,25,27)/t3*12-,15-,16-,17-,18+,21-,22-,23-,42?,43?;13-,14+,17+,18-,21+,22+,23+,41?,42?;2*11-,12+,15+,16-,20+,21+,22+,41?,42?/m111000/s1.

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

tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide has a molecular weight of 4157.51 g/mol, XLogP of 5.21, 12 rotatable bonds, 17 hydrogen bond donors, and 107 hydrogen bond acceptors.

Where does this data come from?

All data for tris((1R,6R,7R,9R,14S,15R,19R,20R)-4,12-dihydroxy-7,19-bis(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);bis(9-[(1R,6R,7R,9S,14S,15R,19R)-4,12-dihydroxy-19-(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-7-yl]purin-6-amine);(1R,6R,7R,9S,14S,15R,19R)-12-hydroxy-7,19-bis(6-methylpurin-9-yl)-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosane 4-oxide is sourced from PubChem (CID 161096629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).