(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid

C11H11FN4O4 — CID 118246302

IUPAC(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
SMILESCc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H11FN4O4/c1-4-6-9(14-2-13-4)16(3-15-6)10-5(12)7(17)8(20-10)11(18)19/h2-3,5,7-8,10,17H,1H3,(H,18,19)/t5-,7-,8-,10?/m0/s1
InChIKeyDUHJCIJSROZDCU-NINFGQDLSA-N
MW282.23 g/mol
LogP-0.18
Rot. Bonds2

About (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid

(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid (PubChem CID 118246302) has the molecular formula C11H11FN4O4 and a molecular weight of 282.23 g/mol. Its IUPAC name is (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
PubChem CID118246302
Molecular FormulaC11H11FN4O4
Molecular Weight282.23 g/mol
Exact Mass282.08
IUPAC Name(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
SMILESCc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H11FN4O4/c1-4-6-9(14-2-13-4)16(3-15-6)10-5(12)7(17)8(20-10)11(18)19/h2-3,5,7-8,10,17H,1H3,(H,18,19)/t5-,7-,8-,10?/m0/s1
InChIKeyDUHJCIJSROZDCU-NINFGQDLSA-N
XLogP-0.18
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
CID 46874219
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
CID 69219762
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid (CID 118246302) is (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid is Cc1ncnc2c1ncn2C1O[C@H](C(=O)O)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid?
The InChIKey is DUHJCIJSROZDCU-NINFGQDLSA-N. The full InChI is InChI=1S/C11H11FN4O4/c1-4-6-9(14-2-13-4)16(3-15-6)10-5(12)7(17)8(20-10)11(18)19/h2-3,5,7-8,10,17H,1H3,(H,18,19)/t5-,7-,8-,10?/m0/s1.
What are the key properties of (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid?
(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid has a molecular weight of 282.23 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid is sourced from PubChem (CID 118246302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).