9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one

C20H23FN9O10P2S+ — CID 162479742

About 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one

9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one (PubChem CID 162479742) has the molecular formula C20H23FN9O10P2S+ and a molecular weight of 662.47 g/mol. Its IUPAC name is 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one
• PubChem CID: 162479742
• Molecular Formula: C20H23FN9O10P2S+
• Molecular Weight: 662.47 g/mol
• Exact Mass: 662.07
• IUPAC Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3C[C@H]([n+]4c[nH]c5c(=O)[nH]cnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
• InChI: InChI=1S/C20H22FN9O10P2S/c21-12-15-10(38-20(12)30-7-27-13-16(22)23-4-24-17(13)30)3-36-42(34,43)39-8-1-11(37-9(8)2-35-41(32,33)40-15)29-6-28-14-18(29)25-5-26-19(14)31/h4-12,15,20H,1-3H2,(H5,22,23,24,25,26,31,32,33,34,43)/p+1/t8-,9+,10+,11+,12+,15+,20+,42?/m0/s1
• InChIKey: DGHKVVGFPHCEIE-RYIYXQTNSA-O
• XLogP: -0.38
• TPSA: 247.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.47
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one?

The IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one (CID 162479742) is 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one?

The canonical SMILES for 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3C[C@H]([n+]4c[nH]c5c(=O)[nH]cnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F.

What is the InChIKey of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one?

The InChIKey is DGHKVVGFPHCEIE-RYIYXQTNSA-O. The full InChI is InChI=1S/C20H22FN9O10P2S/c21-12-15-10(38-20(12)30-7-27-13-16(22)23-4-24-17(13)30)3-36-42(34,43)39-8-1-11(37-9(8)2-35-41(32,33)40-15)29-6-28-14-18(29)25-5-26-19(14)31/h4-12,15,20H,1-3H2,(H5,22,23,24,25,26,31,32,33,34,43)/p+1/t8-,9+,10+,11+,12+,15+,20+,42?/m0/s1.

What are the key properties of 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one?

9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one has a molecular weight of 662.47 g/mol, XLogP of -0.38, 2 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1,7-dihydropurin-9-ium-6-one is sourced from PubChem (CID 162479742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).