[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

C12H15ClFN5O3 — CID 134348928

IUPAC[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESC[C@]1(CO)[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO
InChIInChI=1S/C12H15ClFN5O3/c1-12(3-21)5(2-20)22-10(7(12)14)19-4-16-6-8(15)17-11(13)18-9(6)19/h4-5,7,10,20-21H,2-3H2,1H3,(H2,15,17,18)/t5-,7-,10-,12-/m1/s1
InChIKeyRINZXFZWEWBIKP-GSWPYSDESA-N
MW331.74 g/mol
LogP0.29
Rot. Bonds3

About [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (PubChem CID 134348928) has the molecular formula C12H15ClFN5O3 and a molecular weight of 331.74 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
PubChem CID134348928
Molecular FormulaC12H15ClFN5O3
Molecular Weight331.74 g/mol
Exact Mass331.08
IUPAC Name[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESC[C@]1(CO)[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO
InChIInChI=1S/C12H15ClFN5O3/c1-12(3-21)5(2-20)22-10(7(12)14)19-4-16-6-8(15)17-11(13)18-9(6)19/h4-5,7,10,20-21H,2-3H2,1H3,(H2,15,17,18)/t5-,7-,10-,12-/m1/s1
InChIKeyRINZXFZWEWBIKP-GSWPYSDESA-N
XLogP0.29
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348921
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine
CID 157400556
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (CID 134348928) is [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is C[C@]1(CO)[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The InChIKey is RINZXFZWEWBIKP-GSWPYSDESA-N. The full InChI is InChI=1S/C12H15ClFN5O3/c1-12(3-21)5(2-20)22-10(7(12)14)19-4-16-6-8(15)17-11(13)18-9(6)19/h4-5,7,10,20-21H,2-3H2,1H3,(H2,15,17,18)/t5-,7-,10-,12-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol has a molecular weight of 331.74 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 134348928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).