9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one

C26H30FN7O13P2S — CID 162693688

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one (PubChem CID 162693688) has the molecular formula C26H30FN7O13P2S and a molecular weight of 761.57 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
• PubChem CID: 162693688
• Molecular Formula: C26H30FN7O13P2S
• Molecular Weight: 761.57 g/mol
• Exact Mass: 761.11
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
• SMILES: O=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](F)[C@H](n6cc7c8c(ncnc86)SCCC7)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)c2ncn1CCO
• InChI: InChI=1S/C26H30FN7O13P2S/c27-16-19-14(45-25(16)33-6-12-2-1-5-50-23-15(12)21(33)28-9-29-23)8-43-49(40,41)47-20-18(36)13(7-42-48(38,39)46-19)44-26(20)34-11-30-17-22(34)31-10-32(3-4-35)24(17)37/h6,9-11,13-14,16,18-20,25-26,35-36H,1-5,7-8H2,(H,38,39)(H,40,41)/t13-,14-,16-,18-,19-,20-,25-,26-/m1/s1
• InChIKey: BLGMOOGTDDUKHQ-POLVKCOISA-N
• XLogP: 0.58
• TPSA: 253.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.57
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
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 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one (CID 162693688) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one is O=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](F)[C@H](n6cc7c8c(ncnc86)SCCC7)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)c2ncn1CCO.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

The InChIKey is BLGMOOGTDDUKHQ-POLVKCOISA-N. The full InChI is InChI=1S/C26H30FN7O13P2S/c27-16-19-14(45-25(16)33-6-12-2-1-5-50-23-15(12)21(33)28-9-29-23)8-43-49(40,41)47-20-18(36)13(7-42-48(38,39)46-19)44-26(20)34-11-30-17-22(34)31-10-32(3-4-35)24(17)37/h6,9-11,13-14,16,18-20,25-26,35-36H,1-5,7-8H2,(H,38,39)(H,40,41)/t13-,14-,16-,18-,19-,20-,25-,26-/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one has a molecular weight of 761.57 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one is sourced from PubChem (CID 162693688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).