8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol

C20H21FN9O11PS — CID 155476613

About 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol

8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol (PubChem CID 155476613) has the molecular formula C20H21FN9O11PS and a molecular weight of 645.48 g/mol. Its IUPAC name is 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol.

Molecular Properties

• Compound Name: 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
• PubChem CID: 155476613
• Molecular Formula: C20H21FN9O11PS
• Molecular Weight: 645.48 g/mol
• Exact Mass: 645.08
• IUPAC Name: 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
• SMILES: Nc1ncnc2c1ncn2C1OC2COS(=O)(=O)OC3C(O)C(COP(=O)(O)OC2C1F)OC3n1cnc2cncnc21
• InChI: InChI=1S/C20H21FN9O11PS/c21-11-14-10(39-19(11)30-7-28-12-16(22)24-5-26-18(12)30)3-37-43(34,35)41-15-13(31)9(2-36-42(32,33)40-14)38-20(15)29-6-27-8-1-23-4-25-17(8)29/h1,4-7,9-11,13-15,19-20,31H,2-3H2,(H,32,33)(H2,22,24,26)
• InChIKey: VBPXHFKBLHDDDT-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 260.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.48
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The IUPAC name of 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol (CID 155476613) is 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol.

What is the SMILES notation for 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The canonical SMILES for 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol is Nc1ncnc2c1ncn2C1OC2COS(=O)(=O)OC3C(O)C(COP(=O)(O)OC2C1F)OC3n1cnc2cncnc21.

What is the InChIKey of 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

The InChIKey is VBPXHFKBLHDDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN9O11PS/c21-11-14-10(39-19(11)30-7-28-12-16(22)24-5-26-18(12)30)3-37-43(34,35)41-15-13(31)9(2-36-42(32,33)40-14)38-20(15)29-6-27-8-1-23-4-25-17(8)29/h1,4-7,9-11,13-15,19-20,31H,2-3H2,(H,32,33)(H2,22,24,26).

What are the key properties of 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol?

8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol has a molecular weight of 645.48 g/mol, XLogP of -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol is sourced from PubChem (CID 155476613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).