1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one

C26H31FN8O10P2S3 — CID 156579666

About 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one

1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one (PubChem CID 156579666) has the molecular formula C26H31FN8O10P2S3 and a molecular weight of 792.73 g/mol. Its IUPAC name is 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one.

Molecular Properties

• Compound Name: 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one
• PubChem CID: 156579666
• Molecular Formula: C26H31FN8O10P2S3
• Molecular Weight: 792.73 g/mol
• Exact Mass: 792.08
• IUPAC Name: 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one
• SMILES: NCCn1cnc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cc6c7c(ncnc75)SCCC6)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c1=O
• InChI: InChI=1S/C26H31FN8O10P2S3/c27-16-19-14(43-25(16)34-6-12-2-1-5-50-23-15(12)21(34)29-9-30-23)8-41-47(39,49)45-20-18(36)13(7-40-46(38,48)44-19)42-26(20)35-11-31-17-22(35)32-10-33(4-3-28)24(17)37/h6,9-11,13-14,16,18-20,25-26,36H,1-5,7-8,28H2,(H,38,48)(H,39,49)/t13-,14-,16-,18-,19-,20-,25-,26-,46?,47?/m1/s1
• InChIKey: PJZRVHYHHXEKKW-WVMMXFOUSA-N
• XLogP: 1.60
• TPSA: 222.35 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	792.73
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one?

The IUPAC name of 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one (CID 156579666) is 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one.

What is the SMILES notation for 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one?

The canonical SMILES for 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one is NCCn1cnc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cc6c7c(ncnc75)SCCC6)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c1=O.

What is the InChIKey of 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one?

The InChIKey is PJZRVHYHHXEKKW-WVMMXFOUSA-N. The full InChI is InChI=1S/C26H31FN8O10P2S3/c27-16-19-14(43-25(16)34-6-12-2-1-5-50-23-15(12)21(34)29-9-30-23)8-41-47(39,49)45-20-18(36)13(7-40-46(38,48)44-19)42-26(20)35-11-31-17-22(35)32-10-33(4-3-28)24(17)37/h6,9-11,13-14,16,18-20,25-26,36H,1-5,7-8,28H2,(H,38,48)(H,39,49)/t13-,14-,16-,18-,19-,20-,25-,26-,46?,47?/m1/s1.

What are the key properties of 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one?

1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one has a molecular weight of 792.73 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-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]purin-6-one is sourced from PubChem (CID 156579666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).