diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

C20H28F2N8O10P2S2 — CID 157360569

About diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 157360569) has the molecular formula C20H28F2N8O10P2S2 and a molecular weight of 704.57 g/mol. Its IUPAC name is diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 157360569
• Molecular Formula: C20H28F2N8O10P2S2
• Molecular Weight: 704.57 g/mol
• Exact Mass: 704.08
• IUPAC Name: diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP([O-])(=S)O[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)([S-])O[C@H]2[C@H]1F.[NH4+].[NH4+]
• InChI: InChI=1S/C20H22F2N6O10P2S2.2H3N/c1-8-14-17(24-6-23-8)28(7-25-14)19-13(22)16-10(36-19)5-34-39(31,41)37-15-9(4-33-40(32,42)38-16)35-18(12(15)21)27-3-2-11(29)26-20(27)30;;/h2-3,6-7,9-10,12-13,15-16,18-19H,4-5H2,1H3,(H,31,41)(H,32,42)(H,26,29,30);2*1H3/t9-,10-,12-,13-,15-,16-,18-,19-,39?,40?;;/m1../s1
• InChIKey: GTBAQXNUNMVFBR-QSNAGJFASA-N
• XLogP: 0.97
• TPSA: 266.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.57
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 157360569) is diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP([O-])(=S)O[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)([S-])O[C@H]2[C@H]1F.[NH4+].[NH4+].

What is the InChIKey of diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is GTBAQXNUNMVFBR-QSNAGJFASA-N. The full InChI is InChI=1S/C20H22F2N6O10P2S2.2H3N/c1-8-14-17(24-6-23-8)28(7-25-14)19-13(22)16-10(36-19)5-34-39(31,41)37-15-9(4-33-40(32,42)38-16)35-18(12(15)21)27-3-2-11(29)26-20(27)30;;/h2-3,6-7,9-10,12-13,15-16,18-19H,4-5H2,1H3,(H,31,41)(H,32,42)(H,26,29,30);2*1H3/t9-,10-,12-,13-,15-,16-,18-,19-,39?,40?;;/m1../s1.

What are the key properties of diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 704.57 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-17-(6-methylpurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 157360569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).