1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C25H25N5O3S — CID 10552514

IUPAC1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESO=c1nc(-n2cncn2)ccn1[C@@H]1C[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)S1
InChIInChI=1S/C25H25N5O3S/c31-25-28-23(30-18-26-17-27-30)11-12-29(25)24-13-21(33-15-20-9-5-2-6-10-20)22(34-24)16-32-14-19-7-3-1-4-8-19/h1-12,17-18,21-22,24H,13-16H2/t21-,22-,24-/m0/s1
InChIKeyLYZJZKOWLIAQQU-FIXSFTCYSA-N
MW475.57 g/mol
LogP3.63
Rot. Bonds9

About 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 10552514) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID10552514
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESO=c1nc(-n2cncn2)ccn1[C@@H]1C[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)S1
InChIInChI=1S/C25H25N5O3S/c31-25-28-23(30-18-26-17-27-30)11-12-29(25)24-13-21(33-15-20-9-5-2-6-10-20)22(34-24)16-32-14-19-7-3-1-4-8-19/h1-12,17-18,21-22,24H,13-16H2/t21-,22-,24-/m0/s1
InChIKeyLYZJZKOWLIAQQU-FIXSFTCYSA-N
XLogP3.63
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
1-[4,5-bis(phenylmethoxymethyl)oxolan-3-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 19811043
5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 175677721
5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10838056
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 11293510
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905769
4-amino-1-[3-hydroxy-3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905759
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 10552514) is 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is O=c1nc(-n2cncn2)ccn1[C@@H]1C[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)S1.
What is the InChIKey of 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is LYZJZKOWLIAQQU-FIXSFTCYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c31-25-28-23(30-18-26-17-27-30)11-12-29(25)24-13-21(33-15-20-9-5-2-6-10-20)22(34-24)16-32-14-19-7-3-1-4-8-19/h1-12,17-18,21-22,24H,13-16H2/t21-,22-,24-/m0/s1.
What are the key properties of 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 475.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 10552514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).