2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H23FN9O10P2S2+ — CID 137132516

About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137132516) has the molecular formula C20H23FN9O10P2S2+ and a molecular weight of 694.54 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 137132516
• Molecular Formula: C20H23FN9O10P2S2+
• Molecular Weight: 694.54 g/mol
• Exact Mass: 694.05
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](O)(S)O[C@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C20H22FN9O10P2S2/c21-11-9-3-36-41(33,43)39-7-1-10(29-5-25-12-15(29)23-4-24-17(12)31)37-8(7)2-35-42(34,44)40-14(11)19(38-9)30-6-26-13-16(30)27-20(22)28-18(13)32/h4-11,14,19,33,43H,1-3H2,(H4-,22,23,24,27,28,31,32,34,44)/p+1/t7-,8+,9+,10+,11+,14+,19+,41?,42?/m0/s1
• InChIKey: IGDVTICNTKLFCL-HEYDJLHPSA-O
• XLogP: -0.01
• TPSA: 249.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.54
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137132516) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](O)(S)O[C@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is IGDVTICNTKLFCL-HEYDJLHPSA-O. The full InChI is InChI=1S/C20H22FN9O10P2S2/c21-11-9-3-36-41(33,43)39-7-1-10(29-5-25-12-15(29)23-4-24-17(12)31)37-8(7)2-35-42(34,44)40-14(11)19(38-9)30-6-26-13-16(30)27-20(22)28-18(13)32/h4-11,14,19,33,43H,1-3H2,(H4-,22,23,24,27,28,31,32,34,44)/p+1/t7-,8+,9+,10+,11+,14+,19+,41?,42?/m0/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 694.54 g/mol, XLogP of -0.01, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-(6-oxo-1H-purin-9-yl)-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137132516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).