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

C24H27FN8O10P2S2 — CID 162769537

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

7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one (PubChem CID 162769537) has the molecular formula C24H27FN8O10P2S2 and a molecular weight of 732.61 g/mol. Its IUPAC name is 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one
• PubChem CID: 162769537
• Molecular Formula: C24H27FN8O10P2S2
• Molecular Weight: 732.61 g/mol
• Exact Mass: 732.08
• IUPAC Name: 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one
• SMILES: CO[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]2n1cnc2cc(N)ccc2c1=O
• InChI: InChI=1S/C24H27FN8O10P2S2/c1-37-18-14-6-39-44(35,46)42-17-13(40-23(15(17)25)32-9-31-16-20(27)28-7-29-21(16)32)5-38-45(36,47)43-19(18)24(41-14)33-8-30-12-4-10(26)2-3-11(12)22(33)34/h2-4,7-9,13-15,17-19,23-24H,5-6,26H2,1H3,(H,35,46)(H,36,47)(H2,27,28,29)/t13-,14-,15-,17-,18-,19-,23-,24-,44?,45?/m1/s1
• InChIKey: UBRCDRFWXFYTGY-CJVOQTKNSA-N
• XLogP: 1.62
• TPSA: 232.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.61
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one?

The IUPAC name of 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one (CID 162769537) is 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one.

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

The canonical SMILES for 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one is CO[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]2n1cnc2cc(N)ccc2c1=O.

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

The InChIKey is UBRCDRFWXFYTGY-CJVOQTKNSA-N. The full InChI is InChI=1S/C24H27FN8O10P2S2/c1-37-18-14-6-39-44(35,46)42-17-13(40-23(15(17)25)32-9-31-16-20(27)28-7-29-21(16)32)5-38-45(36,47)43-19(18)24(41-14)33-8-30-12-4-10(26)2-3-11(12)22(33)34/h2-4,7-9,13-15,17-19,23-24H,5-6,26H2,1H3,(H,35,46)(H,36,47)(H2,27,28,29)/t13-,14-,15-,17-,18-,19-,23-,24-,44?,45?/m1/s1.

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

7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one has a molecular weight of 732.61 g/mol, XLogP of 1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]quinazolin-4-one is sourced from PubChem (CID 162769537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).