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]-1H-purin-6-one

C19H24FN9O10P2S — CID 155752862

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]-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]-1H-purin-6-one (PubChem CID 155752862) has the molecular formula C19H24FN9O10P2S and a molecular weight of 651.47 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]-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]-1H-purin-6-one
• PubChem CID: 155752862
• Molecular Formula: C19H24FN9O10P2S
• Molecular Weight: 651.47 g/mol
• Exact Mass: 651.08
• 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]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)C[C@@H](Nc2ncncn2)[C@@H]4F)c(=O)[nH]1
• InChI: InChI=1S/C19H24FN9O10P2S/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/h4-10,12-14,17,30H,1-3H2,(H,32,33)(H,34,42)(H3,21,27,28,31)(H,22,23,24,26)/t7-,8-,9-,10+,12-,13-,14-,17-,41?/m1/s1
• InChIKey: FBQOWRQOOQKWFE-BPPLFVEXSA-N
• XLogP: -0.88
• TPSA: 264.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.47
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	6
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]-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]-1H-purin-6-one (CID 155752862) 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]-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]-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]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)C[C@@H](Nc2ncncn2)[C@@H]4F)c(=O)[nH]1.

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]-1H-purin-6-one?

The InChIKey is FBQOWRQOOQKWFE-BPPLFVEXSA-N. The full InChI is InChI=1S/C19H24FN9O10P2S/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/h4-10,12-14,17,30H,1-3H2,(H,32,33)(H,34,42)(H3,21,27,28,31)(H,22,23,24,26)/t7-,8-,9-,10+,12-,13-,14-,17-,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]-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]-1H-purin-6-one has a molecular weight of 651.47 g/mol, XLogP of -0.88, 3 rotatable bonds, 6 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]-1H-purin-6-one is sourced from PubChem (CID 155752862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).