9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

C21H25FN10O8P2S2 — CID 162200569

About 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (PubChem CID 162200569) has the molecular formula C21H25FN10O8P2S2 and a molecular weight of 690.57 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
• PubChem CID: 162200569
• Molecular Formula: C21H25FN10O8P2S2
• Molecular Weight: 690.57 g/mol
• Exact Mass: 690.08
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
• SMILES: C[C@H]1[C@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H25FN10O8P2S2/c1-8-9-2-35-42(34,44)40-15-10(38-20(11(15)22)31-6-29-12-16(23)25-4-27-18(12)31)3-36-41(33,43)39-14(8)21(37-9)32-7-30-13-17(24)26-5-28-19(13)32/h4-11,14-15,20-21H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t8-,9-,10-,11-,14-,15-,20-,21-,41?,42?/m1/s1
• InChIKey: ZRNHMNFNRHZBMP-NFESMDIYSA-N
• XLogP: 1.67
• TPSA: 231.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
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 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (CID 162200569) is 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

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

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is C[C@H]1[C@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ncnc21.

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

The InChIKey is ZRNHMNFNRHZBMP-NFESMDIYSA-N. The full InChI is InChI=1S/C21H25FN10O8P2S2/c1-8-9-2-35-42(34,44)40-15-10(38-20(11(15)22)31-6-29-12-16(23)25-4-27-18(12)31)3-36-41(33,43)39-14(8)21(37-9)32-7-30-13-17(24)26-5-28-19(13)32/h4-11,14-15,20-21H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t8-,9-,10-,11-,14-,15-,20-,21-,41?,42?/m1/s1.

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

9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine has a molecular weight of 690.57 g/mol, XLogP of 1.67, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is sourced from PubChem (CID 162200569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).