2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

C21H23FN10O9P2S3 — CID 137132464

About 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (PubChem CID 137132464) has the molecular formula C21H23FN10O9P2S3 and a molecular weight of 736.62 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
• PubChem CID: 137132464
• Molecular Formula: C21H23FN10O9P2S3
• Molecular Weight: 736.62 g/mol
• Exact Mass: 736.03
• IUPAC Name: 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2[C@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C21H23FN10O9P2S3/c22-8-7-1-37-42(34,44)41-13-12-18(31-5-27-9-14(23)25-4-26-15(9)31)39-21(13,2-36-12)3-38-43(35,45)40-11(8)19(46-7)32-6-28-10-16(32)29-20(24)30-17(10)33/h4-8,11-13,18-19H,1-3H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/t7-,8+,11-,12-,13+,18-,19-,21-,42?,43?/m1/s1
• InChIKey: GDZGPZQNJBCWOZ-RNPZHLOYSA-N
• XLogP: 0.81
• TPSA: 251.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.62
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (CID 137132464) is 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(=O)(S)O[C@@H]2[C@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The InChIKey is GDZGPZQNJBCWOZ-RNPZHLOYSA-N. The full InChI is InChI=1S/C21H23FN10O9P2S3/c22-8-7-1-37-42(34,44)41-13-12-18(31-5-27-9-14(23)25-4-26-15(9)31)39-21(13,2-36-12)3-38-43(35,45)40-11(8)19(46-7)32-6-28-10-16(32)29-20(24)30-17(10)33/h4-8,11-13,18-19H,1-3H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/t7-,8+,11-,12-,13+,18-,19-,21-,42?,43?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one has a molecular weight of 736.62 g/mol, XLogP of 0.81, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 137132464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).