(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol

C13H15FN4O4 — CID 146249834

IUPAC(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
SMILESC=CCOc1ncnc2c1ncn2[C@@H]1OC(CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C13H15FN4O4/c1-2-3-21-12-9-11(15-5-16-12)18(6-17-9)13-8(14)10(20)7(4-19)22-13/h2,5-8,10,13,19-20H,1,3-4H2/t7?,8-,10-,13-/m1/s1
InChIKeyXGKYLEYLSVSNER-ZXFFMZSCSA-N
MW310.29 g/mol
LogP-0.02
Rot. Bonds5

About (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol

(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol (PubChem CID 146249834) has the molecular formula C13H15FN4O4 and a molecular weight of 310.29 g/mol. Its IUPAC name is (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
PubChem CID146249834
Molecular FormulaC13H15FN4O4
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
SMILESC=CCOc1ncnc2c1ncn2[C@@H]1OC(CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C13H15FN4O4/c1-2-3-21-12-9-11(15-5-16-12)18(6-17-9)13-8(14)10(20)7(4-19)22-13/h2,5-8,10,13,19-20H,1,3-4H2/t7?,8-,10-,13-/m1/s1
InChIKeyXGKYLEYLSVSNER-ZXFFMZSCSA-N
XLogP-0.02
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 167072676
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 135306153
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162198957
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
(2R,5R)-5-(6-aminopurin-9-yl)-4-ethenoxy-2-(hydroxymethyl)oxolan-3-ol
CID 69487716
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol?
The IUPAC name of (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol (CID 146249834) is (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol is C=CCOc1ncnc2c1ncn2[C@@H]1OC(CO)[C@@H](O)[C@H]1F.
What is the InChIKey of (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol?
The InChIKey is XGKYLEYLSVSNER-ZXFFMZSCSA-N. The full InChI is InChI=1S/C13H15FN4O4/c1-2-3-21-12-9-11(15-5-16-12)18(6-17-9)13-8(14)10(20)7(4-19)22-13/h2,5-8,10,13,19-20H,1,3-4H2/t7?,8-,10-,13-/m1/s1.
What are the key properties of (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol?
(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol has a molecular weight of 310.29 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol is sourced from PubChem (CID 146249834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).