(2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol

C14H20FN5O3 — CID 58521371

IUPAC(2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol
SMILES[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CCCO[3H])[C@@H](O)[C@@H]1F
InChIInChI=1S/C14H20FN5O3/c1-2-16-12-10-13(18-6-17-12)20(7-19-10)14-9(15)11(22)8(23-14)4-3-5-21/h6-9,11,14,21-22H,2-5H2,1H3,(H,16,17,18)/t8-,9+,11-,14-/m1/s1/i1T,21T
InChIKeyZKEYURURSZNUTF-OSFJGUKMSA-N
MW329.36 g/mol
LogP0.63
Rot. Bonds8

About (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol

(2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol (PubChem CID 58521371) has the molecular formula C14H20FN5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol
PubChem CID58521371
Molecular FormulaC14H20FN5O3
Molecular Weight329.36 g/mol
Exact Mass329.17
IUPAC Name(2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol
SMILES[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CCCO[3H])[C@@H](O)[C@@H]1F
InChIInChI=1S/C14H20FN5O3/c1-2-16-12-10-13(18-6-17-12)20(7-19-10)14-9(15)11(22)8(23-14)4-3-5-21/h6-9,11,14,21-22H,2-5H2,1H3,(H,16,17,18)/t8-,9+,11-,14-/m1/s1/i1T,21T
InChIKeyZKEYURURSZNUTF-OSFJGUKMSA-N
XLogP0.63
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
CID 172538583

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol (CID 58521371) is (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol is [3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CCCO[3H])[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol?
The InChIKey is ZKEYURURSZNUTF-OSFJGUKMSA-N. The full InChI is InChI=1S/C14H20FN5O3/c1-2-16-12-10-13(18-6-17-12)20(7-19-10)14-9(15)11(22)8(23-14)4-3-5-21/h6-9,11,14,21-22H,2-5H2,1H3,(H,16,17,18)/t8-,9+,11-,14-/m1/s1/i1T,21T.
What are the key properties of (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol?
(2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol has a molecular weight of 329.36 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolan-3-ol is sourced from PubChem (CID 58521371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).