1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

C20H23F2N7O11P2S — CID 170260119

About 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (PubChem CID 170260119) has the molecular formula C20H23F2N7O11P2S and a molecular weight of 669.45 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• PubChem CID: 170260119
• Molecular Formula: C20H23F2N7O11P2S
• Molecular Weight: 669.45 g/mol
• Exact Mass: 669.06
• IUPAC Name: 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• SMILES: COP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O1)[C@@H]2F
• InChI: InChI=1S/C20H23F2N7O11P2S/c1-34-41(32)35-5-9-14(12(22)18(38-9)29-7-26-13-16(23)24-6-25-17(13)29)40-42(33,43)36-4-8-11(21)15(39-41)19(37-8)28-3-2-10(30)27-20(28)31/h2-3,6-9,11-12,14-15,18-19H,4-5H2,1H3,(H,33,43)(H2,23,24,25)(H,27,30,31)/t8-,9-,11-,12-,14-,15-,18-,19-,41?,42?/m1/s1
• InChIKey: RDFUEEPYMCCDFQ-XZRUXESASA-N
• XLogP: 0.22
• TPSA: 226.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.45
LogP ≤ 5	0.22
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 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (CID 170260119) is 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is COP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O1)[C@@H]2F.

What is the InChIKey of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The InChIKey is RDFUEEPYMCCDFQ-XZRUXESASA-N. The full InChI is InChI=1S/C20H23F2N7O11P2S/c1-34-41(32)35-5-9-14(12(22)18(38-9)29-7-26-13-16(23)24-6-25-17(13)29)40-42(33,43)36-4-8-11(21)15(39-41)19(37-8)28-3-2-10(30)27-20(28)31/h2-3,6-9,11-12,14-15,18-19H,4-5H2,1H3,(H,33,43)(H2,23,24,25)(H,27,30,31)/t8-,9-,11-,12-,14-,15-,18-,19-,41?,42?/m1/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione has a molecular weight of 669.45 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-methoxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170260119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).