2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C22H25F2N10O9PS2 — CID 162464633

About 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 162464633) has the molecular formula C22H25F2N10O9PS2 and a molecular weight of 706.61 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 162464633
• Molecular Formula: C22H25F2N10O9PS2
• Molecular Weight: 706.61 g/mol
• Exact Mass: 706.10
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: CC1C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](F)[C@@H]2OS1(=O)=O
• InChI: InChI=1S/C22H25F2N10O9PS2/c1-7-2-8-14(10(23)20(40-8)33-5-29-12-16(25)27-4-28-17(12)33)42-44(36,45)39-3-9-15(43-46(7,37)38)11(24)21(41-9)34-6-30-13-18(34)31-22(26)32-19(13)35/h4-11,14-15,20-21H,2-3H2,1H3,(H,36,45)(H2,25,27,28)(H3,26,31,32,35)/t7?,8-,9-,10-,11-,14-,15-,20-,21-,44?/m1/s1
• InChIKey: JPZMIXXBVHYMFJ-MJQBENLWSA-N
• XLogP: -0.28
• TPSA: 259.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.61
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 162464633) is 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is CC1C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](F)[C@@H]2OS1(=O)=O.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is JPZMIXXBVHYMFJ-MJQBENLWSA-N. The full InChI is InChI=1S/C22H25F2N10O9PS2/c1-7-2-8-14(10(23)20(40-8)33-5-29-12-16(25)27-4-28-17(12)33)42-44(36,45)39-3-9-15(43-46(7,37)38)11(24)21(41-9)34-6-30-13-18(34)31-22(26)32-19(13)35/h4-11,14-15,20-21H,2-3H2,1H3,(H,36,45)(H2,25,27,28)(H3,26,31,32,35)/t7?,8-,9-,10-,11-,14-,15-,20-,21-,44?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 706.61 g/mol, XLogP of -0.28, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-13-methyl-12,12-dioxo-3-sulfanylidene-2,4,7,11,16-pentaoxa-12λ6-thia-3λ5-phosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 162464633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).