diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

C20H30FN9O13P2 — CID 159633719

About diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (PubChem CID 159633719) has the molecular formula C20H30FN9O13P2 and a molecular weight of 685.46 g/mol. Its IUPAC name is diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• PubChem CID: 159633719
• Molecular Formula: C20H30FN9O13P2
• Molecular Weight: 685.46 g/mol
• Exact Mass: 685.14
• IUPAC Name: diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• SMILES: CO[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3F.[NH4+].[NH4+]
• InChI: InChI=1S/C20H24FN7O13P2.2H3N/c1-35-15-13-9(39-19(15)28-7-25-12-16(22)23-6-24-17(12)28)5-37-43(33,34)41-14-11(21)8(4-36-42(31,32)40-13)38-18(14)27-3-2-10(29)26-20(27)30;;/h2-3,6-9,11,13-15,18-19H,4-5H2,1H3,(H,31,32)(H,33,34)(H2,22,23,24)(H,26,29,30);2*1H3/t8-,9-,11-,13-,14-,15-,18-,19-;;/m1../s1
• InChIKey: BRZSRZTYYDIYQJ-GMMLHCRYSA-N
• XLogP: -1.39
• TPSA: 342.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.46
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (CID 159633719) is diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3F.[NH4+].[NH4+].

What is the InChIKey of diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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 BRZSRZTYYDIYQJ-GMMLHCRYSA-N. The full InChI is InChI=1S/C20H24FN7O13P2.2H3N/c1-35-15-13-9(39-19(15)28-7-25-12-16(22)23-6-24-17(12)28)5-37-43(33,34)41-14-11(21)8(4-36-42(31,32)40-13)38-18(14)27-3-2-10(29)26-20(27)30;;/h2-3,6-9,11,13-15,18-19H,4-5H2,1H3,(H,31,32)(H,33,34)(H2,22,23,24)(H,26,29,30);2*1H3/t8-,9-,11-,13-,14-,15-,18-,19-;;/m1../s1.

What are the key properties of diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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 685.46 g/mol, XLogP of -1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 19 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)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-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 159633719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).