7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one

C23H26FN7O12P2S — CID 159108426

About 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one

7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 159108426) has the molecular formula C23H26FN7O12P2S and a molecular weight of 705.51 g/mol. Its IUPAC name is 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 159108426
• Molecular Formula: C23H26FN7O12P2S
• Molecular Weight: 705.51 g/mol
• Exact Mass: 705.08
• IUPAC Name: 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4CO)scc2c(=O)[nH]1
• InChI: InChI=1S/C23H26FN7O12P2S/c1-8-29-14-10(22(33)30-8)5-46-19(14)18-16-9(2-32)11(40-18)3-38-45(36,37)43-17-12(4-39-44(34,35)42-16)41-23(13(17)24)31-7-28-15-20(25)26-6-27-21(15)31/h5-7,9,11-13,16-18,23,32H,2-4H2,1H3,(H,34,35)(H,36,37)(H2,25,26,27)(H,29,30,33)/t9-,11-,12-,13-,16-,17-,18-,23-/m1/s1
• InChIKey: FNVISKXVOXCHTC-KQWLCLRSSA-N
• XLogP: 1.02
• TPSA: 265.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.51
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one (CID 159108426) is 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one is Cc1nc2c([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4CO)scc2c(=O)[nH]1.

What is the InChIKey of 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one?

The InChIKey is FNVISKXVOXCHTC-KQWLCLRSSA-N. The full InChI is InChI=1S/C23H26FN7O12P2S/c1-8-29-14-10(22(33)30-8)5-46-19(14)18-16-9(2-32)11(40-18)3-38-45(36,37)43-17-12(4-39-44(34,35)42-16)41-23(13(17)24)31-7-28-15-20(25)26-6-27-21(15)31/h5-7,9,11-13,16-18,23,32H,2-4H2,1H3,(H,34,35)(H,36,37)(H2,25,26,27)(H,29,30,33)/t9-,11-,12-,13-,16-,17-,18-,23-/m1/s1.

What are the key properties of 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one?

7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 705.51 g/mol, XLogP of 1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 159108426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).