(1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide

C23H25F2N8O8P2S+ — CID 153157838

About (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide

(1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide (PubChem CID 153157838) has the molecular formula C23H25F2N8O8P2S+ and a molecular weight of 673.51 g/mol. Its IUPAC name is (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide
• PubChem CID: 153157838
• Molecular Formula: C23H25F2N8O8P2S+
• Molecular Weight: 673.51 g/mol
• Exact Mass: 673.10
• IUPAC Name: (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide
• SMILES: Cc1nc(C)c2ncn(C3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7c(C)ncnc76)O[C@@H]5CO[P+](=O)O[C@H]4[C@H]3F)c2n1
• InChI: InChI=1S/C23H24F2N8O8P2S/c1-9-16-20(27-6-26-9)32(7-28-16)23-15(25)19-12(38-23)4-36-42(34)40-18-13(5-37-43(35,44)41-19)39-22(14(18)24)33-8-29-17-10(2)30-11(3)31-21(17)33/h6-8,12-15,18-19,22-23H,4-5H2,1-3H3/p+1/t12-,13-,14-,15-,18-,19-,22?,23-,43?/m1/s1
• InChIKey: LTTLCIJYTVBDRJ-SGKYTJSHSA-O
• XLogP: 2.75
• TPSA: 179.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide?

The IUPAC name of (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide (CID 153157838) is (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide.

What is the SMILES notation for (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide?

The canonical SMILES for (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide is Cc1nc(C)c2ncn(C3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7c(C)ncnc76)O[C@@H]5CO[P+](=O)O[C@H]4[C@H]3F)c2n1.

What is the InChIKey of (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide?

The InChIKey is LTTLCIJYTVBDRJ-SGKYTJSHSA-O. The full InChI is InChI=1S/C23H24F2N8O8P2S/c1-9-16-20(27-6-26-9)32(7-28-16)23-15(25)19-12(38-23)4-36-42(34)40-18-13(5-37-43(35,44)41-19)39-22(14(18)24)33-8-29-17-10(2)30-11(3)31-21(17)33/h6-8,12-15,18-19,22-23H,4-5H2,1-3H3/p+1/t12-,13-,14-,15-,18-,19-,22?,23-,43?/m1/s1.

What are the key properties of (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide?

(1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide has a molecular weight of 673.51 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10R,15R,18R)-17-(2,6-dimethylpurin-9-yl)-9,18-difluoro-12-hydroxy-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,10]octadecane 3-oxide is sourced from PubChem (CID 153157838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).