(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C20H22FN5O4S — CID 46876084

IUPAC(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2cccc(F)c2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C20H22FN5O4S/c21-11-2-1-3-13(6-11)31-8-14-16(27)17(28)20(30-14)26-10-24-15-18(22-9-23-19(15)26)25-12-4-5-29-7-12/h1-3,6,9-10,12,14,16-17,20,27-28H,4-5,7-8H2,(H,22,23,25)/t12?,14-,16-,17-,20?/m1/s1
InChIKeyHYSLMPVDMNYCFX-YPCFTJQESA-N
MW447.49 g/mol
LogP1.58
Rot. Bonds6

About (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46876084) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46876084
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2cccc(F)c2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C20H22FN5O4S/c21-11-2-1-3-13(6-11)31-8-14-16(27)17(28)20(30-14)26-10-24-15-18(22-9-23-19(15)26)25-12-4-5-29-7-12/h1-3,6,9-10,12,14,16-17,20,27-28H,4-5,7-8H2,(H,22,23,25)/t12?,14-,16-,17-,20?/m1/s1
InChIKeyHYSLMPVDMNYCFX-YPCFTJQESA-N
XLogP1.58
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Gs-9667
CID 11561692
(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
CID 164885960
6-Benzylthioinosine
CID 95263
(2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 15571954
(2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 10066396
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-4-thiophen-2-yl-butyramide
CID 10028379
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-methyl-tetrahydro-furan-3-yl]-4-thiophen-2-yl-butyramide
CID 10322498
(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876290
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877071
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877135
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea
CID 70678103
(2R,3R,4S,5R)-2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6477178

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46876084) is (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@@H](CSc2cccc(F)c2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is HYSLMPVDMNYCFX-YPCFTJQESA-N. The full InChI is InChI=1S/C20H22FN5O4S/c21-11-2-1-3-13(6-11)31-8-14-16(27)17(28)20(30-14)26-10-24-15-18(22-9-23-19(15)26)25-12-4-5-29-7-12/h1-3,6,9-10,12,14,16-17,20,27-28H,4-5,7-8H2,(H,22,23,25)/t12?,14-,16-,17-,20?/m1/s1.
What are the key properties of (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 447.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).