(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol

C16H19N3O2S — CID 125422198

IUPAC(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@@H]1C[C@H](O)CN1c1cc(SCc2ccccc2)ncn1
InChIInChI=1S/C16H19N3O2S/c20-9-13-6-14(21)8-19(13)15-7-16(18-11-17-15)22-10-12-4-2-1-3-5-12/h1-5,7,11,13-14,20-21H,6,8-10H2/t13-,14-/m0/s1
InChIKeyNYXCXTGEISSUAQ-KBPBESRZSA-N
MW317.41 g/mol
LogP1.70
Rot. Bonds5

About (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol

(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 125422198) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID125422198
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@@H]1C[C@H](O)CN1c1cc(SCc2ccccc2)ncn1
InChIInChI=1S/C16H19N3O2S/c20-9-13-6-14(21)8-19(13)15-7-16(18-11-17-15)22-10-12-4-2-1-3-5-12/h1-5,7,11,13-14,20-21H,6,8-10H2/t13-,14-/m0/s1
InChIKeyNYXCXTGEISSUAQ-KBPBESRZSA-N
XLogP1.70
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4S)-4-[(6-benzylsulfanylpyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
CID 125422202
[(2S,4S)-4-fluoro-1-[6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 128979662
4-benzylsulfanyl-6-phenylpyrimidine
CID 16876404
1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole
CID 95918723
(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
CID 146112603
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
1-[5-amino-6-(2-hydroxyethoxy)-2-pyridinyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 22598739
5-(aminomethyl)-1-pyridin-2-ylpyrrolidin-3-ol
CID 130855888
N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
CID 110278136
(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[[[1H-imidazol-5-yl(phenyl)methyl]amino]methyl]pyrrolidin-3-ol
CID 146153814
1-[5-amino-6-(methylamino)-2-pyridinyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 22598830
(3R,5R)-5-(aminomethyl)-1-[6-[(1-fluoronaphthalen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 146111637

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol (CID 125422198) is (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol is OC[C@@H]1C[C@H](O)CN1c1cc(SCc2ccccc2)ncn1.
What is the InChIKey of (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is NYXCXTGEISSUAQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-9-13-6-14(21)8-19(13)15-7-16(18-11-17-15)22-10-12-4-2-1-3-5-12/h1-5,7,11,13-14,20-21H,6,8-10H2/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol?
(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 317.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 125422198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).