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

C20H22FN11O11PS- — CID 162464651

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

2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 162464651) has the molecular formula C20H22FN11O11PS- and a molecular weight of 674.50 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 162464651
• Molecular Formula: C20H22FN11O11PS-
• Molecular Weight: 674.50 g/mol
• Exact Mass: 674.09
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CNS(=O)(=O)O[C@H]3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H23FN11O11PS/c21-8-12-6(40-18(8)31-4-26-9-14(22)24-3-25-15(9)31)1-28-45(37,38)43-13-7(2-39-44(35,36)42-12)41-19(11(13)33)32-5-27-10-16(32)29-20(23)30-17(10)34/h3-8,11-13,18-19,28,33H,1-2H2,(H,35,36)(H2,22,24,25)(H3,23,29,30,34)/p-1/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
• InChIKey: XZYIXMFGKQUWPN-XBNNLADJSA-M
• XLogP: -3.28
• TPSA: 311.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.50
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (CID 162464651) is 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CNS(=O)(=O)O[C@H]3[C@H]2O)c(=O)[nH]1.

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

The InChIKey is XZYIXMFGKQUWPN-XBNNLADJSA-M. The full InChI is InChI=1S/C20H23FN11O11PS/c21-8-12-6(40-18(8)31-4-26-9-14(22)24-3-25-15(9)31)1-28-45(37,38)43-13-7(2-39-44(35,36)42-12)41-19(11(13)33)32-5-27-10-16(32)29-20(23)30-17(10)34/h3-8,11-13,18-19,28,33H,1-2H2,(H,35,36)(H2,22,24,25)(H3,23,29,30,34)/p-1/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1.

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

2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 674.50 g/mol, XLogP of -3.28, 2 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 162464651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).