(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C23H28N10O10P2S2 — CID 156899855

About (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 156899855) has the molecular formula C23H28N10O10P2S2 and a molecular weight of 730.62 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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: (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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: 156899855
• Molecular Formula: C23H28N10O10P2S2
• Molecular Weight: 730.62 g/mol
• Exact Mass: 730.09
• IUPAC Name: (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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)O[C@H]3[C@@H](O)[C@H](n4nc5c6c(ncnc64)NCCC5)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
• InChI: InChI=1S/C23H28N10O10P2S2/c24-18-13-21(29-6-26-18)32(8-30-13)23-17-14(34)10(40-23)4-38-44(36,46)42-16-11(5-39-45(37,47)43-17)41-22(15(16)35)33-20-12-9(31-33)2-1-3-25-19(12)27-7-28-20/h6-8,10-11,14-17,22-23,34-35H,1-5H2,(H,36,46)(H,37,47)(H2,24,26,29)(H,25,27,28)/t10-,11-,14-,15-,16-,17-,22-,23-,44?,45?/m1/s1
• InChIKey: WCBMLFWRFPQNHN-IFDHVFHESA-N
• XLogP: 0.19
• TPSA: 258.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.62
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 156899855) is (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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)O[C@H]3[C@@H](O)[C@H](n4nc5c6c(ncnc64)NCCC5)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O.

What is the InChIKey of (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 WCBMLFWRFPQNHN-IFDHVFHESA-N. The full InChI is InChI=1S/C23H28N10O10P2S2/c24-18-13-21(29-6-26-18)32(8-30-13)23-17-14(34)10(40-23)4-38-44(36,46)42-16-11(5-39-45(37,47)43-17)41-22(15(16)35)33-20-12-9(31-33)2-1-3-25-19(12)27-7-28-20/h6-8,10-11,14-17,22-23,34-35H,1-5H2,(H,36,46)(H,37,47)(H2,24,26,29)(H,25,27,28)/t10-,11-,14-,15-,16-,17-,22-,23-,44?,45?/m1/s1.

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

(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 730.62 g/mol, XLogP of 0.19, 2 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxo-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-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 156899855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).