(6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C22H25N7O10P2S2 — CID 163520428

About (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

(6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (PubChem CID 163520428) has the molecular formula C22H25N7O10P2S2 and a molecular weight of 673.56 g/mol. Its IUPAC name is (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• PubChem CID: 163520428
• Molecular Formula: C22H25N7O10P2S2
• Molecular Weight: 673.56 g/mol
• Exact Mass: 673.06
• IUPAC Name: (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3C(O)[C@H](n4cnc5ccccc54)O[C@@H]3COP(=O)(S)OC1C2O
• InChI: InChI=1S/C22H25N7O10P2S2/c23-19-14-20(25-7-24-19)29(9-27-14)22-18-15(30)12(36-22)5-34-40(32,42)38-17-13(6-35-41(33,43)39-18)37-21(16(17)31)28-8-26-10-3-1-2-4-11(10)28/h1-4,7-9,12-13,15-18,21-22,30-31H,5-6H2,(H,32,42)(H,33,43)(H2,23,24,25)/t12-,13-,15?,16?,17?,18?,21-,22-,40?,41?/m1/s1
• InChIKey: DKIPDYXUFSGWIZ-DKILKCSGSA-N
• XLogP: 1.05
• TPSA: 220.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.56
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The IUPAC name of (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 163520428) is (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

What is the SMILES notation for (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The canonical SMILES for (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)OC3C(O)[C@H](n4cnc5ccccc54)O[C@@H]3COP(=O)(S)OC1C2O.

What is the InChIKey of (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The InChIKey is DKIPDYXUFSGWIZ-DKILKCSGSA-N. The full InChI is InChI=1S/C22H25N7O10P2S2/c23-19-14-20(25-7-24-19)29(9-27-14)22-18-15(30)12(36-22)5-34-40(32,42)38-17-13(6-35-41(33,43)39-18)37-21(16(17)31)28-8-26-10-3-1-2-4-11(10)28/h1-4,7-9,12-13,15-18,21-22,30-31H,5-6H2,(H,32,42)(H,33,43)(H2,23,24,25)/t12-,13-,15?,16?,17?,18?,21-,22-,40?,41?/m1/s1.

What are the key properties of (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

(6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol has a molecular weight of 673.56 g/mol, XLogP of 1.05, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,15R,17R)-17-(6-aminopurin-9-yl)-8-(benzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is sourced from PubChem (CID 163520428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).