2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)

C64H71FN30O30P6S8 — CID 159673456

About 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) (PubChem CID 159673456) has the molecular formula C64H71FN30O30P6S8 and a molecular weight of 2201.83 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one).

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)
• PubChem CID: 159673456
• Molecular Formula: C64H71FN30O30P6S8
• Molecular Weight: 2201.83 g/mol
• Exact Mass: 2200.11
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)
• SMILES: C#C[C@@]12COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ncnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C22H23FN10O10P2S2.2C21H24N10O10P2S3/c1-2-22-4-39-45(37,47)42-13-9(23)8(40-20(13)33-7-29-11-17(33)30-21(25)31-18(11)35)3-38-44(36,46)43-14(22)12(34)19(41-22)32-6-28-10-15(24)26-5-27-16(10)32;2*22-14-8-15(25-4-24-14)30(5-26-8)18-12-13-21(39-18,2-36-12)3-38-43(35,45)40-11-10(32)7(1-37-42(34,44)41-13)46-19(11)31-6-27-9-16(31)28-20(23)29-17(9)33/h1,5-9,12-14,19-20,34H,3-4H2,(H,36,46)(H,37,47)(H2,24,26,27)(H3,25,30,31,35);2*4-7,10-13,18-19,32H,1-3H2,(H,34,44)(H,35,45)(H2,22,24,25)(H3,23,28,29,33)/t8-,9+,12-,13-,14+,19-,20-,22-,44?,45?;2*7-,10-,11-,12-,13+,18-,19-,21-,42?,43?/m111/s1
• InChIKey: MUHGNCDIPPDRFP-YAEUZGDHSA-N
• XLogP: -3.10
• TPSA: 825.84 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 59
• Rotatable Bonds: 6
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.83
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) (CID 159673456) is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one).

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) is C#C[C@@]12COP(O)(=S)O[C@@H]3[C@@H](F)[C@@H](COP(O)(=S)O[C@H]1[C@@H](O)[C@H](n1cnc4c(N)ncnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

The InChIKey is MUHGNCDIPPDRFP-YAEUZGDHSA-N. The full InChI is InChI=1S/C22H23FN10O10P2S2.2C21H24N10O10P2S3/c1-2-22-4-39-45(37,47)42-13-9(23)8(40-20(13)33-7-29-11-17(33)30-21(25)31-18(11)35)3-38-44(36,46)43-14(22)12(34)19(41-22)32-6-28-10-15(24)26-5-27-16(10)32;2*22-14-8-15(25-4-24-14)30(5-26-8)18-12-13-21(39-18,2-36-12)3-38-43(35,45)40-11-10(32)7(1-37-42(34,44)41-13)46-19(11)31-6-27-9-16(31)28-20(23)29-17(9)33/h1,5-9,12-14,19-20,34H,3-4H2,(H,36,46)(H,37,47)(H2,24,26,27)(H3,25,30,31,35);2*4-7,10-13,18-19,32H,1-3H2,(H,34,44)(H,35,45)(H2,22,24,25)(H3,23,28,29,33)/t8-,9+,12-,13-,14+,19-,20-,22-,44?,45?;2*7-,10-,11-,12-,13+,18-,19-,21-,42?,43?/m111/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one)?

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) has a molecular weight of 2201.83 g/mol, XLogP of -3.10, 6 rotatable bonds, 18 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-bis(sulfanylidene)-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one) is sourced from PubChem (CID 159673456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).