2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one

C44H51FN18O21P4S4 — CID 165028507

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one (PubChem CID 165028507) has the molecular formula C44H51FN18O21P4S4 and a molecular weight of 1439.16 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one
• PubChem CID: 165028507
• Molecular Formula: C44H51FN18O21P4S4
• Molecular Weight: 1439.16 g/mol
• Exact Mass: 1438.13
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)CO[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C23H27N9O11P2S2.C21H24FN9O10P2S2/c24-9-1-2-26-17-11(9)27-6-31(17)20-15-16-23(42-20,4-38-15)5-41-45(37,46)43-14-13(33)10(3-40-44(35,36)8-39-16)47-21(14)32-7-28-12-18(32)29-22(25)30-19(12)34;22-10-14-8(39-19(10)30-5-26-11-7(23)1-2-25-16(11)30)3-38-43(36,44)41-15-13(32)9(4-37-42(34,35)40-14)45-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-2,6-7,10,13-16,20-21,33H,3-5,8H2,(H2,24,26)(H,35,36)(H,37,46)(H3,25,29,30,34);1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,35)(H,36,44)(H3,24,28,29,33)/t10-,13-,14-,15-,16+,20-,21-,23-,45?;8-,9-,10+,13-,14-,15-,19-,20-,43?/m11/s1
• InChIKey: MGSOEXMVULAAPJ-AXYYQNSQSA-N
• XLogP: -0.38
• TPSA: 549.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.16
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one (CID 165028507) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)CO[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one?

The InChIKey is MGSOEXMVULAAPJ-AXYYQNSQSA-N. The full InChI is InChI=1S/C23H27N9O11P2S2.C21H24FN9O10P2S2/c24-9-1-2-26-17-11(9)27-6-31(17)20-15-16-23(42-20,4-38-15)5-41-45(37,46)43-14-13(33)10(3-40-44(35,36)8-39-16)47-21(14)32-7-28-12-18(32)29-22(25)30-19(12)34;22-10-14-8(39-19(10)30-5-26-11-7(23)1-2-25-16(11)30)3-38-43(36,44)41-15-13(32)9(4-37-42(34,35)40-14)45-20(15)31-6-27-12-17(31)28-21(24)29-18(12)33/h1-2,6-7,10,13-16,20-21,33H,3-5,8H2,(H2,24,26)(H,35,36)(H,37,46)(H3,25,29,30,34);1-2,5-6,8-10,13-15,19-20,32H,3-4H2,(H2,23,25)(H,34,35)(H,36,44)(H3,24,28,29,33)/t10-,13-,14-,15-,16+,20-,21-,23-,45?;8-,9-,10+,13-,14-,15-,19-,20-,43?/m11/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one has a molecular weight of 1439.16 g/mol, XLogP of -0.38, 4 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,15S,16R,20R,21S)-20-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,21-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,14,17,19-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[14.2.2.16,9.01,15]henicosan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 165028507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).