9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

C20H24F2N12O6P2S2 — CID 137420677

About 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 137420677) has the molecular formula C20H24F2N12O6P2S2 and a molecular weight of 692.57 g/mol. Its IUPAC name is 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
• PubChem CID: 137420677
• Molecular Formula: C20H24F2N12O6P2S2
• Molecular Weight: 692.57 g/mol
• Exact Mass: 692.08
• IUPAC Name: 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)N[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)N[C@H]2[C@H]1F
• InChI: InChI=1S/C20H24F2N12O6P2S2/c21-9-11-7(39-19(9)33-5-29-13-15(23)25-3-27-17(13)33)1-37-41(35,43)32-12-8(2-38-42(36,44)31-11)40-20(10(12)22)34-6-30-14-16(24)26-4-28-18(14)34/h3-12,19-20H,1-2H2,(H2,23,25,27)(H2,24,26,28)(H2,31,36,44)(H2,32,35,43)/t7-,8-,9-,10-,11-,12-,19-,20-,41?,42?/m1/s1
• InChIKey: FFJIYMDGBGSXIB-JFAMPOLCSA-N
• XLogP: 0.52
• TPSA: 237.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.57
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (CID 137420677) is 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)N[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)N[C@H]2[C@H]1F.

What is the InChIKey of 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

The InChIKey is FFJIYMDGBGSXIB-JFAMPOLCSA-N. The full InChI is InChI=1S/C20H24F2N12O6P2S2/c21-9-11-7(39-19(9)33-5-29-13-15(23)25-3-27-17(13)33)1-37-41(35,43)32-12-8(2-38-42(36,44)31-11)40-20(10(12)22)34-6-30-14-16(24)26-4-28-18(14)34/h3-12,19-20H,1-2H2,(H2,23,25,27)(H2,24,26,28)(H2,31,36,44)(H2,32,35,43)/t7-,8-,9-,10-,11-,12-,19-,20-,41?,42?/m1/s1.

What are the key properties of 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?

9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 692.57 g/mol, XLogP of 0.52, 2 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6S,8R,9R,10R,15S,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 137420677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).