(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol

C26H35N11O10P2S2 — CID 156899858

About (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol

(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol (PubChem CID 156899858) has the molecular formula C26H35N11O10P2S2 and a molecular weight of 787.71 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol
• PubChem CID: 156899858
• Molecular Formula: C26H35N11O10P2S2
• Molecular Weight: 787.71 g/mol
• Exact Mass: 787.15
• IUPAC Name: (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol
• SMILES: NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)NCCC7)O[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c2n1
• InChI: InChI=1S/C26H35N11O10P2S2/c27-3-5-30-26-34-20(28)15-23(35-26)37(10-33-15)25-19-16(38)12(44-25)7-42-48(40,50)46-18-13(8-43-49(41,51)47-19)45-24(17(18)39)36-6-11-2-1-4-29-21-14(11)22(36)32-9-31-21/h6,9-10,12-13,16-19,24-25,38-39H,1-5,7-8,27H2,(H,40,50)(H,41,51)(H,29,31,32)(H3,28,30,34,35)/t12-,13-,16-,17-,18-,19-,24-,25-,48?,49?/m1/s1
• InChIKey: OAEUTORNIZWVNC-UIHQLEEOSA-N
• XLogP: 0.17
• TPSA: 283.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.71
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol?

The IUPAC name of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol (CID 156899858) is (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol.

What is the SMILES notation for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol?

The canonical SMILES for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol is NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)NCCC7)O[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c2n1.

What is the InChIKey of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol?

The InChIKey is OAEUTORNIZWVNC-UIHQLEEOSA-N. The full InChI is InChI=1S/C26H35N11O10P2S2/c27-3-5-30-26-34-20(28)15-23(35-26)37(10-33-15)25-19-16(38)12(44-25)7-42-48(40,50)46-18-13(8-43-49(41,51)47-19)45-24(17(18)39)36-6-11-2-1-4-29-21-14(11)22(36)32-9-31-21/h6,9-10,12-13,16-19,24-25,38-39H,1-5,7-8,27H2,(H,40,50)(H,41,51)(H,29,31,32)(H3,28,30,34,35)/t12-,13-,16-,17-,18-,19-,24-,25-,48?,49?/m1/s1.

What are the key properties of (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol?

(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol has a molecular weight of 787.71 g/mol, XLogP of 0.17, 5 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-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]octadecane-9,18-diol is sourced from PubChem (CID 156899858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).