9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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

C26H31FN8O12P2S — CID 152947103

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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 152947103) has the molecular formula C26H31FN8O12P2S and a molecular weight of 760.59 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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: 152947103
• Molecular Formula: C26H31FN8O12P2S
• Molecular Weight: 760.59 g/mol
• Exact Mass: 760.12
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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)NCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2ncn1CCO
• InChI: InChI=1S/C26H31FN8O12P2S/c27-16-19-14(45-25(16)34-6-12-2-1-3-28-21-15(12)22(34)30-9-29-21)8-43-49(41,50)47-20-18(37)13(7-42-48(39,40)46-19)44-26(20)35-11-31-17-23(35)32-10-33(4-5-36)24(17)38/h6,9-11,13-14,16,18-20,25-26,36-37H,1-5,7-8H2,(H,39,40)(H,41,50)(H,28,29,30)/t13-,14-,16-,18-,19-,20-,25-,26-,49?/m1/s1
• InChIKey: UNZACTISHYLKKC-JAUHHWSUSA-N
• XLogP: 0.02
• TPSA: 248.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.59
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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 152947103) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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)NCCC7)O[C@@H]5COP(O)(=S)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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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 UNZACTISHYLKKC-JAUHHWSUSA-N. The full InChI is InChI=1S/C26H31FN8O12P2S/c27-16-19-14(45-25(16)34-6-12-2-1-3-28-21-15(12)22(34)30-9-29-21)8-43-49(41,50)47-20-18(37)13(7-42-48(39,40)46-19)44-26(20)35-11-31-17-23(35)32-10-33(4-5-36)24(17)38/h6,9-11,13-14,16,18-20,25-26,36-37H,1-5,7-8H2,(H,39,40)(H,41,50)(H,28,29,30)/t13-,14-,16-,18-,19-,20-,25-,26-,49?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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 760.59 g/mol, XLogP of 0.02, 4 rotatable bonds, 5 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-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-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 152947103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).