diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

C19H27F2N9O10P2S2 — CID 158725583

About diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (PubChem CID 158725583) has the molecular formula C19H27F2N9O10P2S2 and a molecular weight of 705.56 g/mol. Its IUPAC name is diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• PubChem CID: 158725583
• Molecular Formula: C19H27F2N9O10P2S2
• Molecular Weight: 705.56 g/mol
• Exact Mass: 705.08
• IUPAC Name: diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP([O-])(=S)O[C@@H]3[C@H](F)[C@@H](COP(=O)([S-])O[C@H]2[C@H]1F)O[C@H]3n1ccc(=O)[nH]c1=O.[NH4+].[NH4+]
• InChI: InChI=1S/C19H21F2N7O10P2S2.2H3N/c20-10-7-3-33-39(31,41)37-13-8(36-17(11(13)21)28-6-25-12-15(22)23-5-24-16(12)28)4-34-40(32,42)38-14(10)18(35-7)27-2-1-9(29)26-19(27)30;;/h1-2,5-8,10-11,13-14,17-18H,3-4H2,(H,31,41)(H,32,42)(H2,22,23,24)(H,26,29,30);2*1H3/t7-,8-,10-,11-,13-,14-,17-,18-,39?,40?;;/m1../s1
• InChIKey: KESBMHLWZNECHT-NEKVWFBUSA-N
• XLogP: 0.24
• TPSA: 292.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.56
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The IUPAC name of diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (CID 158725583) is diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

What is the SMILES notation for diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The canonical SMILES for diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP([O-])(=S)O[C@@H]3[C@H](F)[C@@H](COP(=O)([S-])O[C@H]2[C@H]1F)O[C@H]3n1ccc(=O)[nH]c1=O.[NH4+].[NH4+].

What is the InChIKey of diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The InChIKey is KESBMHLWZNECHT-NEKVWFBUSA-N. The full InChI is InChI=1S/C19H21F2N7O10P2S2.2H3N/c20-10-7-3-33-39(31,41)37-13-8(36-17(11(13)21)28-6-25-12-15(22)23-5-24-16(12)28)4-34-40(32,42)38-14(10)18(35-7)27-2-1-9(29)26-19(27)30;;/h1-2,5-8,10-11,13-14,17-18H,3-4H2,(H,31,41)(H,32,42)(H2,22,23,24)(H,26,29,30);2*1H3/t7-,8-,10-,11-,13-,14-,17-,18-,39?,40?;;/m1../s1.

What are the key properties of diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione has a molecular weight of 705.56 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 158725583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).