9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine

C27H30F2N8O9P2S2 — CID 159873899

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine (PubChem CID 159873899) has the molecular formula C27H30F2N8O9P2S2 and a molecular weight of 774.66 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine
• PubChem CID: 159873899
• Molecular Formula: C27H30F2N8O9P2S2
• Molecular Weight: 774.66 g/mol
• Exact Mass: 774.10
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine
• SMILES: C=CCOc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(OCC=C)ncnc54)O[C@@H]3COP(C)(=S)O[C@H]2[C@H]1F
• InChI: InChI=1S/C27H30F2N8O9P2S2/c1-4-6-39-24-18-22(30-10-32-24)36(12-34-18)26-16(28)20-15(44-26)9-42-48(38,50)46-21-14(8-41-47(3,49)45-20)43-27(17(21)29)37-13-35-19-23(37)31-11-33-25(19)40-7-5-2/h4-5,10-17,20-21,26-27H,1-2,6-9H2,3H3,(H,38,50)/t14-,15-,16-,17-,20-,21-,26-,27-,47?,48?/m1/s1
• InChIKey: IPJKYNIGBSOELP-GGFFSVRYSA-N
• XLogP: 3.24
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.66
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine (CID 159873899) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine is C=CCOc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(OCC=C)ncnc54)O[C@@H]3COP(C)(=S)O[C@H]2[C@H]1F.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine?

The InChIKey is IPJKYNIGBSOELP-GGFFSVRYSA-N. The full InChI is InChI=1S/C27H30F2N8O9P2S2/c1-4-6-39-24-18-22(30-10-32-24)36(12-34-18)26-16(28)20-15(44-26)9-42-48(38,50)46-21-14(8-41-47(3,49)45-20)43-27(17(21)29)37-13-35-19-23(37)31-11-33-25(19)40-7-5-2/h4-5,10-17,20-21,26-27H,1-2,6-9H2,3H3,(H,38,50)/t14-,15-,16-,17-,20-,21-,26-,27-,47?,48?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine has a molecular weight of 774.66 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-methyl-17-(6-prop-2-enoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-prop-2-enoxypurine is sourced from PubChem (CID 159873899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).