disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride

C42H56F2N24Na2O20P4S2-4 — CID 158614783

About disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride

disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride (PubChem CID 158614783) has the molecular formula C42H56F2N24Na2O20P4S2-4 and a molecular weight of 1489.06 g/mol. Its IUPAC name is disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride.

Molecular Properties

• Compound Name: disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride
• PubChem CID: 158614783
• Molecular Formula: C42H56F2N24Na2O20P4S2-4
• Molecular Weight: 1489.06 g/mol
• Exact Mass: 1488.23
• IUPAC Name: disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride
• SMILES: N.N.Nc1nc2c(ncn2C2OC3COP(=O)([O-])NC4C(COP(=O)([S-])OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)([O-])NC4C(COP([O-])(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/2C21H26FN11O10P2S.2H3N.2Na.2H/c2*22-10-11-9(42-19(10)32-5-27-12-15(23)25-4-26-16(12)32)3-40-45(38,46)43-14-7(1-34)8(2-39-44(36,37)31-11)41-20(14)33-6-28-13-17(33)29-21(24)30-18(13)35;;;;;;/h2*4-11,14,19-20,34H,1-3H2,(H,38,46)(H2,23,25,26)(H2,31,36,37)(H3,24,29,30,35);2*1H3;;;;/q;;;;2*+1;2*-1/p-4
• InChIKey: WXOCPJQIRXPOKA-UHFFFAOYSA-J
• XLogP: -9.76
• TPSA: 665.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.06
LogP ≤ 5	-9.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

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;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

The IUPAC name of disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride (CID 158614783) is disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride.

What is the SMILES notation for disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

The canonical SMILES for disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride is N.N.Nc1nc2c(ncn2C2OC3COP(=O)([O-])NC4C(COP(=O)([S-])OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)([O-])NC4C(COP([O-])(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

The InChIKey is WXOCPJQIRXPOKA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C21H26FN11O10P2S.2H3N.2Na.2H/c2*22-10-11-9(42-19(10)32-5-27-12-15(23)25-4-26-16(12)32)3-40-45(38,46)43-14-7(1-34)8(2-39-44(36,37)31-11)41-20(14)33-6-28-13-17(33)29-21(24)30-18(13)35;;;;;;/h2*4-11,14,19-20,34H,1-3H2,(H,38,46)(H2,23,25,26)(H2,31,36,37)(H3,24,29,30,35);2*1H3;;;;/q;;;;2*+1;2*-1/p-4.

What are the key properties of disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride?

disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride has a molecular weight of 1489.06 g/mol, XLogP of -9.76, 6 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-3,12-dioxido-12-oxo-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-(hydroxymethyl)-12-oxido-3,12-dioxo-3-sulfido-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;hydride is sourced from PubChem (CID 158614783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).