2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine

C26H33F2N11O8P2S2 — CID 156579702

About 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine

2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine (PubChem CID 156579702) has the molecular formula C26H33F2N11O8P2S2 and a molecular weight of 791.70 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine
• PubChem CID: 156579702
• Molecular Formula: C26H33F2N11O8P2S2
• Molecular Weight: 791.70 g/mol
• Exact Mass: 791.14
• IUPAC Name: 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine
• SMILES: NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cc7c8c(ncnc86)NCCC7)O[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4F)c2n1
• InChI: InChI=1S/C26H33F2N11O8P2S2/c27-15-12-7-42-48(40,50)46-18-13(45-24(16(18)28)38-6-11-2-1-4-31-21-14(11)22(38)34-9-33-21)8-43-49(41,51)47-19(15)25(44-12)39-10-35-17-20(30)36-26(32-5-3-29)37-23(17)39/h6,9-10,12-13,15-16,18-19,24-25H,1-5,7-8,29H2,(H,40,50)(H,41,51)(H,31,33,34)(H3,30,32,36,37)/t12-,13-,15-,16-,18-,19-,24-,25-,48?,49?/m1/s1
• InChIKey: JZYKUTZXPANJTJ-CLIKDKLNSA-N
• XLogP: 2.12
• TPSA: 243.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.70
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
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-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine?

The IUPAC name of 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine (CID 156579702) is 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine.

What is the SMILES notation for 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine?

The canonical SMILES for 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine is NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cc7c8c(ncnc86)NCCC7)O[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4F)c2n1.

What is the InChIKey of 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine?

The InChIKey is JZYKUTZXPANJTJ-CLIKDKLNSA-N. The full InChI is InChI=1S/C26H33F2N11O8P2S2/c27-15-12-7-42-48(40,50)46-18-13(45-24(16(18)28)38-6-11-2-1-4-31-21-14(11)22(38)34-9-33-21)8-43-49(41,51)47-19(15)25(44-12)39-10-35-17-20(30)36-26(32-5-3-29)37-23(17)39/h6,9-10,12-13,15-16,18-19,24-25H,1-5,7-8,29H2,(H,40,50)(H,41,51)(H,31,33,34)(H3,30,32,36,37)/t12-,13-,15-,16-,18-,19-,24-,25-,48?,49?/m1/s1.

What are the key properties of 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine?

2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine has a molecular weight of 791.70 g/mol, XLogP of 2.12, 5 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine is sourced from PubChem (CID 156579702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).