9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine

C20H21F2N10O8P2S2- — CID 159236606

About 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine

9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine (PubChem CID 159236606) has the molecular formula C20H21F2N10O8P2S2- and a molecular weight of 693.53 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine
• PubChem CID: 159236606
• Molecular Formula: C20H21F2N10O8P2S2-
• Molecular Weight: 693.53 g/mol
• Exact Mass: 693.04
• IUPAC Name: 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(=O)([S-])O[C@@H]1[C@@H]2F)O[C@H]3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H22F2N10O8P2S2/c21-9-7-1-35-41(33,43)39-14-10(22)8(38-20(14)32-6-30-12-16(24)26-4-28-18(12)32)2-36-42(34,44)40-13(9)19(37-7)31-5-29-11-15(23)25-3-27-17(11)31/h3-10,13-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/p-1/t7-,8-,9-,10-,13-,14-,19-,20-,41?,42?/m1/s1
• InChIKey: KTOBKGAIUNOPEH-IRYAPSAPSA-M
• XLogP: 0.99
• TPSA: 231.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.53
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine (CID 159236606) is 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](F)[C@@H](COP(=O)([S-])O[C@@H]1[C@@H]2F)O[C@H]3n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine?

The InChIKey is KTOBKGAIUNOPEH-IRYAPSAPSA-M. The full InChI is InChI=1S/C20H22F2N10O8P2S2/c21-9-7-1-35-41(33,43)39-14-10(22)8(38-20(14)32-6-30-12-16(24)26-4-28-18(12)32)2-36-42(34,44)40-13(9)19(37-7)31-5-29-11-15(23)25-3-27-17(11)31/h3-10,13-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/p-1/t7-,8-,9-,10-,13-,14-,19-,20-,41?,42?/m1/s1.

What are the key properties of 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine?

9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine has a molecular weight of 693.53 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 159236606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).