5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)

C80H88F4N36O44P8S12 — CID 163493626

About 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)

5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione) (PubChem CID 163493626) has the molecular formula C80H88F4N36O44P8S12 and a molecular weight of 2966.38 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione).

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)
• PubChem CID: 163493626
• Molecular Formula: C80H88F4N36O44P8S12
• Molecular Weight: 2966.38 g/mol
• Exact Mass: 2964.02
• IUPAC Name: 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)
• SMILES: Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/4C20H22FN9O11P2S3/c4*21-7-10-6(39-17(7)29-4-26-8-13(22)24-3-25-14(8)29)2-37-43(35,45)41-11-9(31)5(1-36-42(34,44)40-10)38-18(11)30-15-12(46-20(30)33)16(32)28-19(23)27-15/h4*3-7,9-11,17-18,31H,1-2H2,(H,34,44)(H,35,45)(H2,22,24,25)(H3,23,27,28,32)/t4*5-,6-,7-,9-,10-,11-,17-,18-,42?,43?/m1111/s1
• InChIKey: COTUCZCUEHUHIA-JCMZUSMOSA-N
• XLogP: -3.60
• TPSA: 1114.68 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 80
• Rotatable Bonds: 8
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2966.38
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	80

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)?

The IUPAC name of 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione) (CID 163493626) is 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione).

What is the SMILES notation for 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)?

The canonical SMILES for 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione) is Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(sc(=O)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)?

The InChIKey is COTUCZCUEHUHIA-JCMZUSMOSA-N. The full InChI is InChI=1S/4C20H22FN9O11P2S3/c4*21-7-10-6(39-17(7)29-4-26-8-13(22)24-3-25-14(8)29)2-37-43(35,45)41-11-9(31)5(1-36-42(34,44)40-10)38-18(11)30-15-12(46-20(30)33)16(32)28-19(23)27-15/h4*3-7,9-11,17-18,31H,1-2H2,(H,34,44)(H,35,45)(H2,22,24,25)(H3,23,27,28,32)/t4*5-,6-,7-,9-,10-,11-,17-,18-,42?,43?/m1111/s1.

What are the key properties of 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione)?

5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione) has a molecular weight of 2966.38 g/mol, XLogP of -3.60, 8 rotatable bonds, 24 hydrogen bond donors, and 80 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;tris(5-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione) is sourced from PubChem (CID 163493626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).