(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol

C19H21ClFN5O3 — CID 68982747

IUPAC(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
SMILESC[C@]1(O)[C@@H](CO)O[C@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@]1(C)F
InChIInChI=1S/C19H21ClFN5O3/c1-18(21)17(29-13(8-27)19(18,2)28)26-10-25-14-15(23-9-24-16(14)26)22-7-11-5-3-4-6-12(11)20/h3-6,9-10,13,17,27-28H,7-8H2,1-2H3,(H,22,23,24)/t13-,17+,18+,19+/m1/s1
InChIKeyPMPSFZZNSXRERM-RPTUDFQQSA-N
MW421.86 g/mol
LogP2.46
Rot. Bonds5

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

(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol (PubChem CID 68982747) has the molecular formula C19H21ClFN5O3 and a molecular weight of 421.86 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
PubChem CID68982747
Molecular FormulaC19H21ClFN5O3
Molecular Weight421.86 g/mol
Exact Mass421.13
IUPAC Name(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
SMILESC[C@]1(O)[C@@H](CO)O[C@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@]1(C)F
InChIInChI=1S/C19H21ClFN5O3/c1-18(21)17(29-13(8-27)19(18,2)28)26-10-25-14-15(23-9-24-16(14)26)22-7-11-5-3-4-6-12(11)20/h3-6,9-10,13,17,27-28H,7-8H2,1-2H3,(H,22,23,24)/t13-,17+,18+,19+/m1/s1
InChIKeyPMPSFZZNSXRERM-RPTUDFQQSA-N
XLogP2.46
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 129458166
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
[(2S,5R)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 57103058
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 22876977
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 67906619
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol (CID 68982747) is (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol is C[C@]1(O)[C@@H](CO)O[C@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@]1(C)F.
What is the InChIKey of (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The InChIKey is PMPSFZZNSXRERM-RPTUDFQQSA-N. The full InChI is InChI=1S/C19H21ClFN5O3/c1-18(21)17(29-13(8-27)19(18,2)28)26-10-25-14-15(23-9-24-16(14)26)22-7-11-5-3-4-6-12(11)20/h3-6,9-10,13,17,27-28H,7-8H2,1-2H3,(H,22,23,24)/t13-,17+,18+,19+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol has a molecular weight of 421.86 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol is sourced from PubChem (CID 68982747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).