9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C68H85N27O33P6S4 — CID 158393495

About 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 158393495) has the molecular formula C68H85N27O33P6S4 and a molecular weight of 2122.70 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 158393495
• Molecular Formula: C68H85N27O33P6S4
• Molecular Weight: 2122.70 g/mol
• Exact Mass: 2121.31
• IUPAC Name: 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: CNc1ncnn2c(C3OC4COP(=O)(O)OC5C(O)C(COP(=O)(O)OC4C3O)OC5n3cnc4c(=O)[nH]c(C)nc43)cnc12.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3CO)C[C@@H](n2cnc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3CO)C[C@@H](n2cnc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1
• InChI: InChI=1S/2C23H29N9O10P2S2.C22H27N9O13P2/c2*1-9-29-21-15(22(35)30-9)28-8-32(21)23-18-11(3-33)13(40-23)5-39-44(37,46)41-17-10(4-38-43(36,45)42-18)2-12(16(17)34)31-7-27-14-19(24)25-6-26-20(14)31;1-8-28-19-12(21(34)29-8)26-7-30(19)22-17-13(32)10(42-22)4-39-45(35,36)43-16-11(5-40-46(37,38)44-17)41-15(14(16)33)9-3-24-20-18(23-2)25-6-27-31(9)20/h2*6-8,10-13,16-18,23,33-34H,2-5H2,1H3,(H,36,45)(H,37,46)(H2,24,25,26)(H,29,30,35);3,6-7,10-11,13-17,22,32-33H,4-5H2,1-2H3,(H,35,36)(H,37,38)(H,23,25,27)(H,28,29,34)/t2*10-,11-,12-,13-,16+,17-,18-,23-,43?,44?;/m11./s1
• InChIKey: GXGJUPXUVZQVOD-WJBFRKPISA-N
• XLogP: -1.44
• TPSA: 806.48 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 55
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.70
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'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,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 158393495) is 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is CNc1ncnn2c(C3OC4COP(=O)(O)OC5C(O)C(COP(=O)(O)OC4C3O)OC5n3cnc4c(=O)[nH]c(C)nc43)cnc12.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3CO)C[C@@H](n2cnc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3CO)C[C@@H](n2cnc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1.

What is the InChIKey of 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is GXGJUPXUVZQVOD-WJBFRKPISA-N. The full InChI is InChI=1S/2C23H29N9O10P2S2.C22H27N9O13P2/c2*1-9-29-21-15(22(35)30-9)28-8-32(21)23-18-11(3-33)13(40-23)5-39-44(37,46)41-17-10(4-38-43(36,45)42-18)2-12(16(17)34)31-7-27-14-19(24)25-6-26-20(14)31;1-8-28-19-12(21(34)29-8)26-7-30(19)22-17-13(32)10(42-22)4-39-45(35,36)43-16-11(5-40-46(37,38)44-17)41-15(14(16)33)9-3-24-20-18(23-2)25-6-27-31(9)20/h2*6-8,10-13,16-18,23,33-34H,2-5H2,1H3,(H,36,45)(H,37,46)(H2,24,25,26)(H,29,30,35);3,6-7,10-11,13-17,22,32-33H,4-5H2,1-2H3,(H,35,36)(H,37,38)(H,23,25,27)(H,28,29,34)/t2*10-,11-,12-,13-,16+,17-,18-,23-,43?,44?;/m11./s1.

What are the key properties of 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 2122.70 g/mol, XLogP of -1.44, 9 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-(hydroxymethyl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[3,9,12,18-tetrahydroxy-8-[4-(methylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 158393495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).