(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

C18H19ClFN5O4 — CID 165067411

IUPAC(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](OC)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19ClFN5O4/c1-21-16-11-17(23-6-22-16)25(7-24-11)18-13(27)12(26)15(29-18)14(28-2)8-3-4-9(19)10(20)5-8/h3-7,12-15,18,26-27H,1-2H3,(H,21,22,23)/t12-,13+,14+,15-,18+/m0/s1
InChIKeyVNUFSPLJDICGHE-CIBFVHANSA-N
MW423.83 g/mol
LogP1.67
Rot. Bonds5

About (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 165067411) has the molecular formula C18H19ClFN5O4 and a molecular weight of 423.83 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID165067411
Molecular FormulaC18H19ClFN5O4
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](OC)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19ClFN5O4/c1-21-16-11-17(23-6-22-16)25(7-24-11)18-13(27)12(26)15(29-18)14(28-2)8-3-4-9(19)10(20)5-8/h3-7,12-15,18,26-27H,1-2H3,(H,21,22,23)/t12-,13+,14+,15-,18+/m0/s1
InChIKeyVNUFSPLJDICGHE-CIBFVHANSA-N
XLogP1.67
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203
[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
CID 135307416
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
CID 172874680
2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid
CID 135307536
3-[7-[(2R,3R,4S,5R)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,1-dimethylurea
CID 135317186
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol (CID 165067411) is (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol is CNc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](OC)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is VNUFSPLJDICGHE-CIBFVHANSA-N. The full InChI is InChI=1S/C18H19ClFN5O4/c1-21-16-11-17(23-6-22-16)25(7-24-11)18-13(27)12(26)15(29-18)14(28-2)8-3-4-9(19)10(20)5-8/h3-7,12-15,18,26-27H,1-2H3,(H,21,22,23)/t12-,13+,14+,15-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 423.83 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 165067411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).