1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione

C30H29BrN2O5S — CID 13009443

IUPAC1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2S[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Br
InChIInChI=1S/C30H29BrN2O5S/c31-24-16-33(30(35)32-28(24)34)29-27(38-19-23-14-8-3-9-15-23)26(37-18-22-12-6-2-7-13-22)25(39-29)20-36-17-21-10-4-1-5-11-21/h1-16,25-27,29H,17-20H2,(H,32,34,35)/t25-,26-,27+,29-/m0/s1
InChIKeyYUSWMVOMOJNJMR-RZLMRTLUSA-N
MW609.54 g/mol
LogP5.30
Rot. Bonds11

About 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione

1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 13009443) has the molecular formula C30H29BrN2O5S and a molecular weight of 609.54 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
PubChem CID13009443
Molecular FormulaC30H29BrN2O5S
Molecular Weight609.54 g/mol
Exact Mass608.10
IUPAC Name1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2S[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Br
InChIInChI=1S/C30H29BrN2O5S/c31-24-16-33(30(35)32-28(24)34)29-27(38-19-23-14-8-3-9-15-23)26(37-18-22-12-6-2-7-13-22)25(39-29)20-36-17-21-10-4-1-5-11-21/h1-16,25-27,29H,17-20H2,(H,32,34,35)/t25-,26-,27+,29-/m0/s1
InChIKeyYUSWMVOMOJNJMR-RZLMRTLUSA-N
XLogP5.30
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 142642622
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
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15451680
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 19007161
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione (CID 13009443) is 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2S[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Br.
What is the InChIKey of 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is YUSWMVOMOJNJMR-RZLMRTLUSA-N. The full InChI is InChI=1S/C30H29BrN2O5S/c31-24-16-33(30(35)32-28(24)34)29-27(38-19-23-14-8-3-9-15-23)26(37-18-22-12-6-2-7-13-22)25(39-29)20-36-17-21-10-4-1-5-11-21/h1-16,25-27,29H,17-20H2,(H,32,34,35)/t25-,26-,27+,29-/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione?
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 609.54 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 13009443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).