triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate

C20H36N13O18P3 — CID 136663496

About triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate

triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate (PubChem CID 136663496) has the molecular formula C20H36N13O18P3 and a molecular weight of 839.50 g/mol. Its IUPAC name is triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate
• PubChem CID: 136663496
• Molecular Formula: C20H36N13O18P3
• Molecular Weight: 839.50 g/mol
• Exact Mass: 839.15
• IUPAC Name: triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C20H27N10O18P3.3H3N/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-51(42,48-50(40,41)47-49(37,38)39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36;;;/h3-6,9-12,17-18,31-34H,1-2H2,(H,40,41)(H2,37,38,39)(H3,21,25,27,35)(H3,22,26,28,36);3*1H3/t5-,6-,9-,10-,11-,12-,17-,18-;;;/m1.../s1
• InChIKey: SHELXYKLJCUNIH-QQWDMWIMSA-N
• XLogP: -4.74
• TPSA: 545.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.50
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate?

The IUPAC name of triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate (CID 136663496) is triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate.

What is the SMILES notation for triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate?

The canonical SMILES for triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.[NH4+].[NH4+].[NH4+].

What is the InChIKey of triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate?

The InChIKey is SHELXYKLJCUNIH-QQWDMWIMSA-N. The full InChI is InChI=1S/C20H27N10O18P3.3H3N/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-51(42,48-50(40,41)47-49(37,38)39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36;;;/h3-6,9-12,17-18,31-34H,1-2H2,(H,40,41)(H2,37,38,39)(H3,21,25,27,35)(H3,22,26,28,36);3*1H3/t5-,6-,9-,10-,11-,12-,17-,18-;;;/m1.../s1.

What are the key properties of triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate?

triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate has a molecular weight of 839.50 g/mol, XLogP of -4.74, 12 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 136663496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).