2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)

C90H193N10O15P3 — CID 175446723

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium) (PubChem CID 175446723) has the molecular formula C90H193N10O15P3 and a molecular weight of 1748.51 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium).

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)
• PubChem CID: 175446723
• Molecular Formula: C90H193N10O15P3
• Molecular Weight: 1748.51 g/mol
• Exact Mass: 1747.39
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-]
• InChI: InChI=1S/5C16H36N.C10H13N5O5.H5O10P3/c5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h5*5-16H2,1-4H3;2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;;/p-5/t;;;;;3-,5-,6-,9-;/m.....1./s1
• InChIKey: NYLFTCNOPUPUBS-PIIDMHIOSA-I
• XLogP: 18.48
• TPSA: 344.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 66
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.51
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium) (CID 175446723) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium).

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)?

The InChIKey is NYLFTCNOPUPUBS-PIIDMHIOSA-I. The full InChI is InChI=1S/5C16H36N.C10H13N5O5.H5O10P3/c5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h5*5-16H2,1-4H3;2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;;/p-5/t;;;;;3-,5-,6-,9-;/m.....1./s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)?

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium) has a molecular weight of 1748.51 g/mol, XLogP of 18.48, 66 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium) is sourced from PubChem (CID 175446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).