9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine

C21H24FN9O8P2S2 — CID 158276973

About 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine

9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 158276973) has the molecular formula C21H24FN9O8P2S2 and a molecular weight of 675.56 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine
• PubChem CID: 158276973
• Molecular Formula: C21H24FN9O8P2S2
• Molecular Weight: 675.56 g/mol
• Exact Mass: 675.06
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]1C2
• InChI: InChI=1S/C21H24FN9O8P2S2/c1-9-14-18(26-5-24-9)30(7-28-14)20-11-2-10(36-20)3-34-41(33,43)39-16-12(4-35-40(32,42)38-11)37-21(13(16)22)31-8-29-15-17(23)25-6-27-19(15)31/h5-8,10-13,16,20-21H,2-4H2,1H3,(H,32,42)(H,33,43)(H2,23,25,27)/t10-,11+,12+,13+,16+,20+,21+,40?,41?/m0/s1
• InChIKey: VHKYDICCTZGXSO-VODXYOBOSA-N
• XLogP: 1.33
• TPSA: 209.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.56
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
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 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine (CID 158276973) is 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine is Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@@H]1C2.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

The InChIKey is VHKYDICCTZGXSO-VODXYOBOSA-N. The full InChI is InChI=1S/C21H24FN9O8P2S2/c1-9-14-18(26-5-24-9)30(7-28-14)20-11-2-10(36-20)3-34-41(33,43)39-16-12(4-35-40(32,42)38-11)37-21(13(16)22)31-8-29-15-17(23)25-6-27-19(15)31/h5-8,10-13,16,20-21H,2-4H2,1H3,(H,32,42)(H,33,43)(H2,23,25,27)/t10-,11+,12+,13+,16+,20+,21+,40?,41?/m0/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 675.56 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 158276973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).