2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C19H28FN9O10P2S — CID 166637219

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 166637219) has the molecular formula C19H28FN9O10P2S and a molecular weight of 655.50 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• PubChem CID: 166637219
• Molecular Formula: C19H28FN9O10P2S
• Molecular Weight: 655.50 g/mol
• Exact Mass: 655.11
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• SMILES: NC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@@H](COP(O)(=S)O[C@@H]3[C@@H]4O)C[C@@H](Nc3ncncn3)[C@@H]5F)C2N1
• InChI: InChI=1S/C19H28FN9O10P2S/c20-10-8(26-19-23-4-22-5-24-19)1-7-2-36-41(34,42)39-14-12(30)9(3-35-40(32,33)38-13(7)10)37-17(14)29-6-25-11-15(29)27-18(21)28-16(11)31/h4-15,17-18,27,30H,1-3,21H2,(H,28,31)(H,32,33)(H,34,42)(H,22,23,24,26)/t7-,8-,9-,10+,11?,12-,13-,14-,15?,17-,18?,41?/m1/s1
• InChIKey: YROHTNOOVPKMKE-FHUPABPFSA-N
• XLogP: -2.77
• TPSA: 257.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.50
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 166637219) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is NC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@@H](COP(O)(=S)O[C@@H]3[C@@H]4O)C[C@@H](Nc3ncncn3)[C@@H]5F)C2N1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The InChIKey is YROHTNOOVPKMKE-FHUPABPFSA-N. The full InChI is InChI=1S/C19H28FN9O10P2S/c20-10-8(26-19-23-4-22-5-24-19)1-7-2-36-41(34,42)39-14-12(30)9(3-35-40(32,33)38-13(7)10)37-17(14)29-6-25-11-15(29)27-18(21)28-16(11)31/h4-15,17-18,27,30H,1-3,21H2,(H,28,31)(H,32,33)(H,34,42)(H,22,23,24,26)/t7-,8-,9-,10+,11?,12-,13-,14-,15?,17-,18?,41?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 655.50 g/mol, XLogP of -2.77, 3 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(1,3,5-triazin-2-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 166637219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).