diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol

C11H19FN7O5P — CID 73351968

IUPACdiazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)([O-])[O-])[C@@H](O)[C@H]1F.[NH4+].[NH4+]
InChIInChI=1S/C11H13FN5O5P.2H3N/c12-6-8(18)5(1-2-23(19,20)21)22-11(6)17-4-16-7-9(13)14-3-15-10(7)17;;/h1-6,8,11,18H,(H2,13,14,15)(H2,19,20,21);2*1H3/b2-1+;;/t5-,6-,8-,11-;;/m1../s1
InChIKeyNKYXGGCYDVCRIA-GNRNIKBESA-N
MW379.29 g/mol
LogP-0.82
Rot. Bonds3

About diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol

diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol (PubChem CID 73351968) has the molecular formula C11H19FN7O5P and a molecular weight of 379.29 g/mol. Its IUPAC name is diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol.

Molecular Properties

Compound Namediazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol
PubChem CID73351968
Molecular FormulaC11H19FN7O5P
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Namediazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)([O-])[O-])[C@@H](O)[C@H]1F.[NH4+].[NH4+]
InChIInChI=1S/C11H13FN5O5P.2H3N/c12-6-8(18)5(1-2-23(19,20)21)22-11(6)17-4-16-7-9(13)14-3-15-10(7)17;;/h1-6,8,11,18H,(H2,13,14,15)(H2,19,20,21);2*1H3/b2-1+;;/t5-,6-,8-,11-;;/m1../s1
InChIKeyNKYXGGCYDVCRIA-GNRNIKBESA-N
XLogP-0.82
TPSA235.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol with MolForge

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Related Compounds

(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol
CID 70899795
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 25150993
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
CID 46875931
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
(2R,3S,5R)-5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 21145488
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462

Frequently Asked Questions

What is the IUPAC name of diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol?
The IUPAC name of diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol (CID 73351968) is diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol.
What is the SMILES notation for diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol?
The canonical SMILES for diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)([O-])[O-])[C@@H](O)[C@H]1F.[NH4+].[NH4+].
What is the InChIKey of diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol?
The InChIKey is NKYXGGCYDVCRIA-GNRNIKBESA-N. The full InChI is InChI=1S/C11H13FN5O5P.2H3N/c12-6-8(18)5(1-2-23(19,20)21)22-11(6)17-4-16-7-9(13)14-3-15-10(7)17;;/h1-6,8,11,18H,(H2,13,14,15)(H2,19,20,21);2*1H3/b2-1+;;/t5-,6-,8-,11-;;/m1../s1.
What are the key properties of diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol?
diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol has a molecular weight of 379.29 g/mol, XLogP of -0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol is sourced from PubChem (CID 73351968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).