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

C13H16ClFN4O4 — CID 134348921

IUPAC[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESCOc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(CO)[C@@H]1F
InChIInChI=1S/C13H16ClFN4O4/c1-13(4-21)6(3-20)23-11(8(13)15)19-5-16-7-9(19)17-12(14)18-10(7)22-2/h5-6,8,11,20-21H,3-4H2,1-2H3/t6-,8-,11-,13-/m1/s1
InChIKeyILDWPQUQQCJHLH-VHQAPHLWSA-N
MW346.75 g/mol
LogP0.71
Rot. Bonds4

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

[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (PubChem CID 134348921) has the molecular formula C13H16ClFN4O4 and a molecular weight of 346.75 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
PubChem CID134348921
Molecular FormulaC13H16ClFN4O4
Molecular Weight346.75 g/mol
Exact Mass346.08
IUPAC Name[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESCOc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(CO)[C@@H]1F
InChIInChI=1S/C13H16ClFN4O4/c1-13(4-21)6(3-20)23-11(8(13)15)19-5-16-7-9(19)17-12(14)18-10(7)22-2/h5-6,8,11,20-21H,3-4H2,1-2H3/t6-,8-,11-,13-/m1/s1
InChIKeyILDWPQUQQCJHLH-VHQAPHLWSA-N
XLogP0.71
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
[(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
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 158909426
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-chloro-6-methoxypurin-9-yl)oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 139257488
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165879
(2R,3S,5R)-3-amino-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 139619795
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (CID 134348921) is [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is COc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(CO)[C@@H]1F.
What is the InChIKey of [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The InChIKey is ILDWPQUQQCJHLH-VHQAPHLWSA-N. The full InChI is InChI=1S/C13H16ClFN4O4/c1-13(4-21)6(3-20)23-11(8(13)15)19-5-16-7-9(19)17-12(14)18-10(7)22-2/h5-6,8,11,20-21H,3-4H2,1-2H3/t6-,8-,11-,13-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol has a molecular weight of 346.75 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 134348921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).