(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol

C25H25F6N5O3S — CID 167077803

IUPAC(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COCc2ccc(S(F)(F)(F)(F)F)cc2)O1
InChIInChI=1S/C25H25F6N5O3S/c1-35(11-17-3-2-4-18(26)9-17)24-23-25(33-14-32-24)36(15-34-23)22-10-20(37)21(39-22)13-38-12-16-5-7-19(8-6-16)40(27,28,29,30)31/h2-9,14-15,20-22,37H,10-13H2,1H3/t20-,21+,22+/m0/s1
InChIKeyMSGOAVVCNPGTFX-BHDDXSALSA-N
MW589.56 g/mol
LogP6.12
Rot. Bonds9

About (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol

(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol (PubChem CID 167077803) has the molecular formula C25H25F6N5O3S and a molecular weight of 589.56 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
PubChem CID167077803
Molecular FormulaC25H25F6N5O3S
Molecular Weight589.56 g/mol
Exact Mass589.16
IUPAC Name(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COCc2ccc(S(F)(F)(F)(F)F)cc2)O1
InChIInChI=1S/C25H25F6N5O3S/c1-35(11-17-3-2-4-18(26)9-17)24-23-25(33-14-32-24)36(15-34-23)22-10-20(37)21(39-22)13-38-12-16-5-7-19(8-6-16)40(27,28,29,30)31/h2-9,14-15,20-22,37H,10-13H2,1H3/t20-,21+,22+/m0/s1
InChIKeyMSGOAVVCNPGTFX-BHDDXSALSA-N
XLogP6.12
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 155138688
(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
CID 155138470
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
CID 155138972
[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
CID 155138678
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate
CID 155138941
(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 155128321
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
CID 169439521
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[(3Z,5E)-5-phenylnona-3,5,8-trienoxy]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 166943681
(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 166943761
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 14823978

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol (CID 167077803) is (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COCc2ccc(S(F)(F)(F)(F)F)cc2)O1.
What is the InChIKey of (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol?
The InChIKey is MSGOAVVCNPGTFX-BHDDXSALSA-N. The full InChI is InChI=1S/C25H25F6N5O3S/c1-35(11-17-3-2-4-18(26)9-17)24-23-25(33-14-32-24)36(15-34-23)22-10-20(37)21(39-22)13-38-12-16-5-7-19(8-6-16)40(27,28,29,30)31/h2-9,14-15,20-22,37H,10-13H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol?
(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol has a molecular weight of 589.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol is sourced from PubChem (CID 167077803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).