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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C21H24FN9O10P2S3 — CID 162769618

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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 162769618) has the molecular formula C21H24FN9O10P2S3 and a molecular weight of 739.62 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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• PubChem CID: 162769618
• Molecular Formula: C21H24FN9O10P2S3
• Molecular Weight: 739.62 g/mol
• Exact Mass: 739.03
• 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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]2n1c(=O)sc2c(N)ncnc21
• InChI: InChI=1S/C21H24FN9O10P2S3/c1-35-12-8-3-37-42(33,44)40-11-7(38-19(9(11)22)30-6-29-10-15(23)25-4-27-17(10)30)2-36-43(34,45)41-13(12)20(39-8)31-18-14(46-21(31)32)16(24)26-5-28-18/h4-9,11-13,19-20H,2-3H2,1H3,(H,33,44)(H,34,45)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,11-,12-,13-,19-,20-,42?,43?/m1/s1
• InChIKey: JZLFMPJREFTUSA-RWBVMBQBSA-N
• XLogP: 1.08
• TPSA: 245.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.62
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 162769618) 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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]2n1c(=O)sc2c(N)ncnc21.

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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The InChIKey is JZLFMPJREFTUSA-RWBVMBQBSA-N. The full InChI is InChI=1S/C21H24FN9O10P2S3/c1-35-12-8-3-37-42(33,44)40-11-7(38-19(9(11)22)30-6-29-10-15(23)25-4-27-17(10)30)2-36-43(34,45)41-13(12)20(39-8)31-18-14(46-21(31)32)16(24)26-5-28-18/h4-9,11-13,19-20H,2-3H2,1H3,(H,33,44)(H,34,45)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,11-,12-,13-,19-,20-,42?,43?/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]-[1,3]thiazolo[4,5-d]pyrimidin-2-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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 739.62 g/mol, XLogP of 1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 20 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]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162769618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).