1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

C20H24FN7O12P2S — CID 174111120

About 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 174111120) has the molecular formula C20H24FN7O12P2S and a molecular weight of 667.46 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 174111120
• Molecular Formula: C20H24FN7O12P2S
• Molecular Weight: 667.46 g/mol
• Exact Mass: 667.07
• IUPAC Name: 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: COSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C20H24FN7O12P2S/c1-34-43-42(33)36-5-10-9(4-13(37-10)28-8-25-15-17(22)23-7-24-18(15)28)39-41(31,32)35-6-11-16(40-42)14(21)19(38-11)27-3-2-12(29)26-20(27)30/h2-3,7-11,13-14,16,19H,4-6H2,1H3,(H,31,32)(H2,22,23,24)(H,26,29,30)/t9-,10+,11+,13+,14+,16+,19+,42?/m0/s1
• InChIKey: STYFBOVBSHNYTM-AEPFOVIWSA-N
• XLogP: 0.80
• TPSA: 243.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.46
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 174111120) is 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is COSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2O1.

What is the InChIKey of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is STYFBOVBSHNYTM-AEPFOVIWSA-N. The full InChI is InChI=1S/C20H24FN7O12P2S/c1-34-43-42(33)36-5-10-9(4-13(37-10)28-8-25-15-17(22)23-7-24-18(15)28)39-41(31,32)35-6-11-16(40-42)14(21)19(38-11)27-3-2-12(29)26-20(27)30/h2-3,7-11,13-14,16,19H,4-6H2,1H3,(H,31,32)(H2,22,23,24)(H,26,29,30)/t9-,10+,11+,13+,14+,16+,19+,42?/m0/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 667.46 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxysulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).