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

C19H28FN9O11P2S — CID 159341740

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

azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane (PubChem CID 159341740) has the molecular formula C19H28FN9O11P2S and a molecular weight of 671.50 g/mol. Its IUPAC name is azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane.

Molecular Properties

• Compound Name: azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane
• PubChem CID: 159341740
• Molecular Formula: C19H28FN9O11P2S
• Molecular Weight: 671.50 g/mol
• Exact Mass: 671.11
• IUPAC Name: azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane
• SMILES: N.Nc1ncnc2c1ncn2[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)([O-])O[C@@H]1C2.[NH4+]
• InChI: InChI=1S/C19H22FN7O11P2S.2H3N/c20-12-14-10(36-18(12)26-2-1-11(28)25-19(26)29)5-33-39(30,31)37-9-3-8(4-34-40(32,41)38-14)35-17(9)27-7-24-13-15(21)22-6-23-16(13)27;;/h1-2,6-10,12,14,17-18H,3-5H2,(H,30,31)(H,32,41)(H2,21,22,23)(H,25,28,29);2*1H3/t8-,9+,10+,12+,14+,17+,18+,40?;;/m0../s1
• InChIKey: RUQAVUSMSRMOAY-TWSWPKSOSA-N
• XLogP: -0.48
• TPSA: 311.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.50
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane?

The IUPAC name of azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane (CID 159341740) is azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane.

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

The canonical SMILES for azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane is N.Nc1ncnc2c1ncn2[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)([O-])O[C@@H]1C2.[NH4+].

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

The InChIKey is RUQAVUSMSRMOAY-TWSWPKSOSA-N. The full InChI is InChI=1S/C19H22FN7O11P2S.2H3N/c20-12-14-10(36-18(12)26-2-1-11(28)25-19(26)29)5-33-39(30,31)37-9-3-8(4-34-40(32,41)38-14)35-17(9)27-7-24-13-15(21)22-6-23-16(13)27;;/h1-2,6-10,12,14,17-18H,3-5H2,(H,30,31)(H,32,41)(H2,21,22,23)(H,25,28,29);2*1H3/t8-,9+,10+,12+,14+,17+,18+,40?;;/m0../s1.

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

azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane has a molecular weight of 671.50 g/mol, XLogP of -0.48, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;1-[(1R,6R,8R,9R,10R,15S,17R)-17-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxido-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane is sourced from PubChem (CID 159341740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).