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

C12H16FN5O3 — CID 144683634

IUPAC(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F
InChIInChI=1S/C12H16FN5O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-7(13)9(20)6(3-19)21-12/h4-7,9,12,19-20H,3H2,1-2H3/t6-,7+,9+,12-/m1/s1
InChIKeyVYOFGEWTSVZOGF-VENHTOENSA-N
MW297.29 g/mol
LogP-0.52
Rot. Bonds3

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

(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 144683634) has the molecular formula C12H16FN5O3 and a molecular weight of 297.29 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID144683634
Molecular FormulaC12H16FN5O3
Molecular Weight297.29 g/mol
Exact Mass297.12
IUPAC Name(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F
InChIInChI=1S/C12H16FN5O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-7(13)9(20)6(3-19)21-12/h4-7,9,12,19-20H,3H2,1-2H3/t6-,7+,9+,12-/m1/s1
InChIKeyVYOFGEWTSVZOGF-VENHTOENSA-N
XLogP-0.52
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 67910456
(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 102504508
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
2-[[[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylcarbamoyl]amino]acetic acid
CID 176801456
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 146249834
(4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 167072676
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 144683634) is (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F.
What is the InChIKey of (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VYOFGEWTSVZOGF-VENHTOENSA-N. The full InChI is InChI=1S/C12H16FN5O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-7(13)9(20)6(3-19)21-12/h4-7,9,12,19-20H,3H2,1-2H3/t6-,7+,9+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 297.29 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 144683634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).