3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one

C22H25FN8O8P2S2 — CID 174154762

About 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one

3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one (PubChem CID 174154762) has the molecular formula C22H25FN8O8P2S2 and a molecular weight of 674.57 g/mol. Its IUPAC name is 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one.

Molecular Properties

• Compound Name: 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one
• PubChem CID: 174154762
• Molecular Formula: C22H25FN8O8P2S2
• Molecular Weight: 674.57 g/mol
• Exact Mass: 674.07
• IUPAC Name: 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one
• SMILES: Cn1ccc(=O)c2ncn([C@@H]3C[C@@H]4OP(O)(=S)[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c21
• InChI: InChI=1S/C22H25FN8O8P2S2/c1-29-3-2-10(32)14-21(29)30(7-27-14)9-4-11-16(33)17(9)39-41(35,43)36-5-12-18(40(34,42)38-11)13(23)22(37-12)31-8-28-15-19(24)25-6-26-20(15)31/h2-3,6-9,11-13,16-18,22,33H,4-5H2,1H3,(H,34,42)(H,35,43)(H2,24,25,26)/t9-,11+,12-,13-,16-,17+,18-,22-,40?,41?/m1/s1
• InChIKey: IQMLRWNQLZWACI-SJGJJMJTSA-N
• XLogP: 1.21
• TPSA: 203.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.57
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one?

The IUPAC name of 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one (CID 174154762) is 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one.

What is the SMILES notation for 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one?

The canonical SMILES for 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one is Cn1ccc(=O)c2ncn([C@@H]3C[C@@H]4OP(O)(=S)[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c21.

What is the InChIKey of 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one?

The InChIKey is IQMLRWNQLZWACI-SJGJJMJTSA-N. The full InChI is InChI=1S/C22H25FN8O8P2S2/c1-29-3-2-10(32)14-21(29)30(7-27-14)9-4-11-16(33)17(9)39-41(35,43)36-5-12-18(40(34,42)38-11)13(23)22(37-12)31-8-28-15-19(24)25-6-26-20(15)31/h2-3,6-9,11-13,16-18,22,33H,4-5H2,1H3,(H,34,42)(H,35,43)(H2,24,25,26)/t9-,11+,12-,13-,16-,17+,18-,22-,40?,41?/m1/s1.

What are the key properties of 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one?

3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one has a molecular weight of 674.57 g/mol, XLogP of 1.21, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4R,5S,6R,8R,13S,14R,16R)-6-(6-aminopurin-9-yl)-5-fluoro-3,16-dihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,7,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-4-methylimidazo[4,5-b]pyridin-7-one is sourced from PubChem (CID 174154762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).