(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol

C12H15ClFN5O3 — CID 134165879

IUPAC(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
SMILESCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C12H15ClFN5O3/c1-12(3-20)7(21)5(14)10(22-12)19-4-16-6-8(15-2)17-11(13)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H,15,17,18)/t5-,7+,10-,12-/m1/s1
InChIKeyOLTDUDCECZTYRH-OEBFKYMWSA-N
MW331.74 g/mol
LogP0.50
Rot. Bonds3

About (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol (PubChem CID 134165879) has the molecular formula C12H15ClFN5O3 and a molecular weight of 331.74 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
PubChem CID134165879
Molecular FormulaC12H15ClFN5O3
Molecular Weight331.74 g/mol
Exact Mass331.08
IUPAC Name(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
SMILESCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C12H15ClFN5O3/c1-12(3-20)7(21)5(14)10(22-12)19-4-16-6-8(15-2)17-11(13)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H,15,17,18)/t5-,7+,10-,12-/m1/s1
InChIKeyOLTDUDCECZTYRH-OEBFKYMWSA-N
XLogP0.50
TPSA105.32 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 ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165851
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
[(2R,3R,4R,5R)-4-fluoro-5-[2-fluoro-6-(methylamino)purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482348
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482486
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
CID 91593184
N-[9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 158527334
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175232976
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol (CID 134165879) is (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol is CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F.
What is the InChIKey of (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
The InChIKey is OLTDUDCECZTYRH-OEBFKYMWSA-N. The full InChI is InChI=1S/C12H15ClFN5O3/c1-12(3-20)7(21)5(14)10(22-12)19-4-16-6-8(15-2)17-11(13)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H,15,17,18)/t5-,7+,10-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol has a molecular weight of 331.74 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol is sourced from PubChem (CID 134165879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).