(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol

C10H11ClFN5O3 — CID 139688042

IUPAC(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1ncn2[C@@]1(F)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C10H11ClFN5O3/c11-9-15-7(13)6-8(16-9)17(3-14-6)10(12)1-4(19)5(2-18)20-10/h3-5,18-19H,1-2H2,(H2,13,15,16)/t4-,5+,10-/m0/s1
InChIKeyZKZLLUZTGGZUBN-LYAQYDMKSA-N
MW303.68 g/mol
LogP-0.22
Rot. Bonds2

About (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 139688042) has the molecular formula C10H11ClFN5O3 and a molecular weight of 303.68 g/mol. Its IUPAC name is (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID139688042
Molecular FormulaC10H11ClFN5O3
Molecular Weight303.68 g/mol
Exact Mass303.05
IUPAC Name(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1ncn2[C@@]1(F)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C10H11ClFN5O3/c11-9-15-7(13)6-8(16-9)17(3-14-6)10(12)1-4(19)5(2-18)20-10/h3-5,18-19H,1-2H2,(H2,13,15,16)/t4-,5+,10-/m0/s1
InChIKeyZKZLLUZTGGZUBN-LYAQYDMKSA-N
XLogP-0.22
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
4-amino-1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 67853956
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58414275
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
CID 123458951
(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol
CID 175622838

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 139688042) is (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(Cl)nc2c1ncn2[C@@]1(F)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ZKZLLUZTGGZUBN-LYAQYDMKSA-N. The full InChI is InChI=1S/C10H11ClFN5O3/c11-9-15-7(13)6-8(16-9)17(3-14-6)10(12)1-4(19)5(2-18)20-10/h3-5,18-19H,1-2H2,(H2,13,15,16)/t4-,5+,10-/m0/s1.
What are the key properties of (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 303.68 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 139688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).