(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol

C18H19FN4O3S — CID 46888744

IUPAC(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19FN4O3S/c19-12-4-2-1-3-10(12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1
InChIKeyNCFMZGIAJAIHIG-CUBALJKWSA-N
MW390.44 g/mol
LogP1.53
Rot. Bonds5

About (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46888744) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46888744
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19FN4O3S/c19-12-4-2-1-3-10(12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1
InChIKeyNCFMZGIAJAIHIG-CUBALJKWSA-N
XLogP1.53
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888405
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888765
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[2-methoxypropyl(methyl)amino]purin-9-yl]cyclopentane-1,2-diol
CID 166350710
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3009578
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10298311
2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide
CID 171816459
[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
CID 90784243

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46888744) is (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is NCFMZGIAJAIHIG-CUBALJKWSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c19-12-4-2-1-3-10(12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 390.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46888744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).