(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid

C15H18FN5O5 — CID 44576589

IUPAC(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C(/F)CCCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18FN5O5/c16-7(2-1-3-9(22)23)4-8-11(24)12(25)15(26-8)21-6-20-10-13(17)18-5-19-14(10)21/h4-6,8,11-12,15,24-25H,1-3H2,(H,22,23)(H2,17,18,19)/b7-4+/t8-,11-,12-,15-/m1/s1
InChIKeyFIDFOESWTLUCLN-WXDJRVBOSA-N
MW367.34 g/mol
LogP0.14
Rot. Bonds6

About (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid

(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid (PubChem CID 44576589) has the molecular formula C15H18FN5O5 and a molecular weight of 367.34 g/mol. Its IUPAC name is (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid
PubChem CID44576589
Molecular FormulaC15H18FN5O5
Molecular Weight367.34 g/mol
Exact Mass367.13
IUPAC Name(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C(/F)CCCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18FN5O5/c16-7(2-1-3-9(22)23)4-8-11(24)12(25)15(26-8)21-6-20-10-13(17)18-5-19-14(10)21/h4-6,8,11-12,15,24-25H,1-3H2,(H,22,23)(H2,17,18,19)/b7-4+/t8-,11-,12-,15-/m1/s1
InChIKeyFIDFOESWTLUCLN-WXDJRVBOSA-N
XLogP0.14
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
CID 46875931
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanedioic acid
CID 69101122
5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
CID 91081072
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 141385064
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid?
The IUPAC name of (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid (CID 44576589) is (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid.
What is the SMILES notation for (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid?
The canonical SMILES for (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C(/F)CCCC(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid?
The InChIKey is FIDFOESWTLUCLN-WXDJRVBOSA-N. The full InChI is InChI=1S/C15H18FN5O5/c16-7(2-1-3-9(22)23)4-8-11(24)12(25)15(26-8)21-6-20-10-13(17)18-5-19-14(10)21/h4-6,8,11-12,15,24-25H,1-3H2,(H,22,23)(H2,17,18,19)/b7-4+/t8-,11-,12-,15-/m1/s1.
What are the key properties of (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid?
(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid has a molecular weight of 367.34 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid is sourced from PubChem (CID 44576589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).