9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H20F2N10O10PS- — CID 155762519

About 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 155762519) has the molecular formula C20H20F2N10O10PS- and a molecular weight of 661.48 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155762519
• Molecular Formula: C20H20F2N10O10PS-
• Molecular Weight: 661.48 g/mol
• Exact Mass: 661.08
• IUPAC Name: 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNS(=O)(=O)O[C@@H]3[C@H](F)[C@@H](COP(=O)([O-])O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]cnc21
• InChI: InChI=1S/C20H21F2N10O10PS/c21-9-8-2-38-43(34,35)41-13-7(39-19(10(13)22)31-5-28-11-15(23)24-3-25-16(11)31)1-30-44(36,37)42-14(9)20(40-8)32-6-29-12-17(32)26-4-27-18(12)33/h3-10,13-14,19-20,30H,1-2H2,(H,34,35)(H2,23,24,25)(H,26,27,33)/p-1/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
• InChIKey: DKBKLVBRBDFJHV-QPMBAPTHSA-M
• XLogP: -1.88
• TPSA: 265.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.48
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155762519) is 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNS(=O)(=O)O[C@@H]3[C@H](F)[C@@H](COP(=O)([O-])O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]cnc21.

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

The InChIKey is DKBKLVBRBDFJHV-QPMBAPTHSA-M. The full InChI is InChI=1S/C20H21F2N10O10PS/c21-9-8-2-38-43(34,35)41-13-7(39-19(10(13)22)31-5-28-11-15(23)24-3-25-16(11)31)1-30-44(36,37)42-14(9)20(40-8)32-6-29-12-17(32)26-4-27-18(12)33/h3-10,13-14,19-20,30H,1-2H2,(H,34,35)(H2,23,24,25)(H,26,27,33)/p-1/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1.

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

9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 661.48 g/mol, XLogP of -1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155762519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).