disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride

C62H80F2N32Na2O37P6-2 — CID 160667609

About disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride

disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride (PubChem CID 160667609) has the molecular formula C62H80F2N32Na2O37P6-2 and a molecular weight of 2135.33 g/mol. Its IUPAC name is disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride.

Molecular Properties

• Compound Name: disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride
• PubChem CID: 160667609
• Molecular Formula: C62H80F2N32Na2O37P6-2
• Molecular Weight: 2135.33 g/mol
• Exact Mass: 2134.36
• IUPAC Name: disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride
• SMILES: N.N.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3O)OC(c2cnc3c(N)ncnn23)C4O)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)([O-])OC2C3CO)OC(c2cnc3c(N)ncnn23)C4F)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)([O-])OC2C3CO)OC(c2cnc3c(N)ncnn23)C4F)c(=O)[nH]1.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/2C21H25FN10O12P2.C20H24N10O13P2.2H3N.2Na.2H/c2*22-11-14(8-1-25-18-16(23)26-5-28-32(8)18)41-10-4-40-45(35,36)43-13-7(2-33)9(3-39-46(37,38)44-15(10)11)42-20(13)31-6-27-12-17(31)29-21(24)30-19(12)34;21-15-17-23-1-6(30(17)26-4-24-15)12-11(32)13-8(40-12)3-39-45(36,37)43-14-10(31)7(2-38-44(34,35)42-13)41-19(14)29-5-25-9-16(29)27-20(22)28-18(9)33;;;;;;/h2*1,5-7,9-11,13-15,20,33H,2-4H2,(H,35,36)(H,37,38)(H2,23,26,28)(H3,24,29,30,34);1,4-5,7-8,10-14,19,31-32H,2-3H2,(H,34,35)(H,36,37)(H2,21,24,26)(H3,22,27,28,33);2*1H3;;;;/q;;;;;2*+1;2*-1/p-2
• InChIKey: JFTRDDMBNNFHAN-UHFFFAOYSA-L
• XLogP: -11.76
• TPSA: 1022.59 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 62
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.33
LogP ≤ 5	-11.76
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

The IUPAC name of disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride (CID 160667609) is disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride.

What is the SMILES notation for disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

The canonical SMILES for disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride is N.N.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC2C3O)OC(c2cnc3c(N)ncnn23)C4O)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)([O-])OC2C3CO)OC(c2cnc3c(N)ncnn23)C4F)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)([O-])OC2C3CO)OC(c2cnc3c(N)ncnn23)C4F)c(=O)[nH]1.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

The InChIKey is JFTRDDMBNNFHAN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25FN10O12P2.C20H24N10O13P2.2H3N.2Na.2H/c2*22-11-14(8-1-25-18-16(23)26-5-28-32(8)18)41-10-4-40-45(35,36)43-13-7(2-33)9(3-39-46(37,38)44-15(10)11)42-20(13)31-6-27-12-17(31)29-21(24)30-19(12)34;21-15-17-23-1-6(30(17)26-4-24-15)12-11(32)13-8(40-12)3-39-45(36,37)43-14-10(31)7(2-38-44(34,35)42-13)41-19(14)29-5-25-9-16(29)27-20(22)28-18(9)33;;;;;;/h2*1,5-7,9-11,13-15,20,33H,2-4H2,(H,35,36)(H,37,38)(H2,23,26,28)(H3,24,29,30,34);1,4-5,7-8,10-14,19,31-32H,2-3H2,(H,34,35)(H,36,37)(H2,21,24,26)(H3,22,27,28,33);2*1H3;;;;/q;;;;;2*+1;2*-1/p-2.

What are the key properties of disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride has a molecular weight of 2135.33 g/mol, XLogP of -11.76, 8 rotatable bonds, 19 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);2-amino-9-[8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride is sourced from PubChem (CID 160667609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).