disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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

C26H32N10Na2O11P2S2 — CID 162693608

About disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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

disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 162693608) has the molecular formula C26H32N10Na2O11P2S2 and a molecular weight of 832.66 g/mol. Its IUPAC name is disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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: disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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: 162693608
• Molecular Formula: C26H32N10Na2O11P2S2
• Molecular Weight: 832.66 g/mol
• Exact Mass: 832.10
• IUPAC Name: disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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: Nc1nc(NCCO)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([S-])O[C@H]3[C@@H](O)[C@H](n4cc5c6c(ncnc64)NCCC5)O[C@@H]3COP(=O)([S-])O[C@@H]1[C@@H]2O.[Na+].[Na+]
• InChI: InChI=1S/C26H34N10O11P2S2.2Na/c27-20-15-23(34-26(33-20)29-4-5-37)36(10-32-15)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)35-6-11-2-1-3-28-21-14(11)22(35)31-9-30-21;;/h6,9-10,12-13,16-19,24-25,37-39H,1-5,7-8H2,(H,40,50)(H,41,51)(H,28,30,31)(H3,27,29,33,34);;/q;2*+1/p-2/t12-,13-,16-,17-,18-,19-,24-,25-,48?,49?;;/m1../s1
• InChIKey: HTOPPFJYMRRNQV-FWNSLWGWSA-L
• XLogP: -5.73
• TPSA: 274.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.66
LogP ≤ 5	-5.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 162693608) is disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 Nc1nc(NCCO)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([S-])O[C@H]3[C@@H](O)[C@H](n4cc5c6c(ncnc64)NCCC5)O[C@@H]3COP(=O)([S-])O[C@@H]1[C@@H]2O.[Na+].[Na+].

What is the InChIKey of disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 HTOPPFJYMRRNQV-FWNSLWGWSA-L. The full InChI is InChI=1S/C26H34N10O11P2S2.2Na/c27-20-15-23(34-26(33-20)29-4-5-37)36(10-32-15)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)35-6-11-2-1-3-28-21-14(11)22(35)31-9-30-21;;/h6,9-10,12-13,16-19,24-25,37-39H,1-5,7-8H2,(H,40,50)(H,41,51)(H,28,30,31)(H3,27,29,33,34);;/q;2*+1/p-2/t12-,13-,16-,17-,18-,19-,24-,25-,48?,49?;;/m1../s1.

What are the key properties of disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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?

disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 832.66 g/mol, XLogP of -5.73, 5 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-hydroxyethylamino)purin-9-yl]-3,12-dioxo-3,12-disulfido-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 162693608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).