N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C24H27F2N10O10PS2 — CID 155767381

About N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 155767381) has the molecular formula C24H27F2N10O10PS2 and a molecular weight of 748.64 g/mol. Its IUPAC name is N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 155767381
• Molecular Formula: C24H27F2N10O10PS2
• Molecular Weight: 748.64 g/mol
• Exact Mass: 748.11
• IUPAC Name: N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6cncnc65)O[C@@H]4CNS(=O)(=O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C24H27F2N10O10PS2/c1-9(2)20(37)33-24-32-19-15(21(38)34-24)30-8-36(19)23-17-13(25)12(44-23)5-42-47(39,48)45-16-11(4-31-49(40,41)46-17)43-22(14(16)26)35-7-29-10-3-27-6-28-18(10)35/h3,6-9,11-14,16-17,22-23,31H,4-5H2,1-2H3,(H,39,48)(H2,32,33,34,37,38)/t11-,12-,13-,14-,16-,17-,22-,23-,47?/m1/s1
• InChIKey: ISNTZYSWPFYZNV-FWSDHENASA-N
• XLogP: -0.12
• TPSA: 248.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.64
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
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 N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 155767381) is N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6cncnc65)O[C@@H]4CNS(=O)(=O)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is ISNTZYSWPFYZNV-FWSDHENASA-N. The full InChI is InChI=1S/C24H27F2N10O10PS2/c1-9(2)20(37)33-24-32-19-15(21(38)34-24)30-8-36(19)23-17-13(25)12(44-23)5-42-47(39,48)45-16-11(4-31-49(40,41)46-17)43-22(14(16)26)35-7-29-10-3-27-6-28-18(10)35/h3,6-9,11-14,16-17,22-23,31H,4-5H2,1-2H3,(H,39,48)(H2,32,33,34,37,38)/t11-,12-,13-,14-,16-,17-,22-,23-,47?/m1/s1.

What are the key properties of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 748.64 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 155767381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).