2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one

C46H52F4N16O19P4S3 — CID 165076828

About 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one (PubChem CID 165076828) has the molecular formula C46H52F4N16O19P4S3 and a molecular weight of 1429.10 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
• PubChem CID: 165076828
• Molecular Formula: C46H52F4N16O19P4S3
• Molecular Weight: 1429.10 g/mol
• Exact Mass: 1428.16
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)CO[C@H]4C[C@H](n5cc(F)c6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)CO[C@H]4C[C@H](n5cc(F)c6c(N)ccnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C23H26F2N8O10P2S.C23H26F2N8O9P2S2/c24-9-4-32(19-15(9)10(26)1-2-28-19)14-3-11-12(41-14)5-40-45(36,37)43-18-16(25)13(6-39-44(35,46)8-38-11)42-22(18)33-7-29-17-20(33)30-23(27)31-21(17)34;24-9-4-32(19-15(9)10(26)1-2-28-19)14-3-11-12(40-14)5-39-44(36,46)42-18-16(25)13(6-38-43(35,45)8-37-11)41-22(18)33-7-29-17-20(33)30-23(27)31-21(17)34/h1-2,4,7,11-14,16,18,22H,3,5-6,8H2,(H2,26,28)(H,35,46)(H,36,37)(H3,27,30,31,34);1-2,4,7,11-14,16,18,22H,3,5-6,8H2,(H2,26,28)(H,35,45)(H,36,46)(H3,27,30,31,34)/t11-,12+,13+,14+,16+,18+,22+,44?;11-,12+,13+,14+,16+,18+,22+,43?,44?/m00/s1
• InChIKey: ULFVIAHQWBIOIW-XCCGMIEGSA-N
• XLogP: 3.28
• TPSA: 472.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.10
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one (CID 165076828) is 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)CO[C@H]4C[C@H](n5cc(F)c6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)CO[C@H]4C[C@H](n5cc(F)c6c(N)ccnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The InChIKey is ULFVIAHQWBIOIW-XCCGMIEGSA-N. The full InChI is InChI=1S/C23H26F2N8O10P2S.C23H26F2N8O9P2S2/c24-9-4-32(19-15(9)10(26)1-2-28-19)14-3-11-12(41-14)5-40-45(36,37)43-18-16(25)13(6-39-44(35,46)8-38-11)42-22(18)33-7-29-17-20(33)30-23(27)31-21(17)34;24-9-4-32(19-15(9)10(26)1-2-28-19)14-3-11-12(40-14)5-39-44(36,46)42-18-16(25)13(6-38-43(35,45)8-37-11)41-22(18)33-7-29-17-20(33)30-23(27)31-21(17)34/h1-2,4,7,11-14,16,18,22H,3,5-6,8H2,(H2,26,28)(H,35,46)(H,36,37)(H3,27,30,31,34);1-2,4,7,11-14,16,18,22H,3,5-6,8H2,(H2,26,28)(H,35,45)(H,36,46)(H3,27,30,31,34)/t11-,12+,13+,14+,16+,18+,22+,44?;11-,12+,13+,14+,16+,18+,22+,43?,44?/m00/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one has a molecular weight of 1429.10 g/mol, XLogP of 3.28, 4 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3,13-dihydroxy-3-oxo-13-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one;2-amino-9-[(1S,6R,8R,10S,16R,18R,19R)-8-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-19-fluoro-3-hydroxy-13-oxo-13-sulfanyl-3-sulfanylidene-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one is sourced from PubChem (CID 165076828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).