(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol

C31H32N2O5S — CID 101177341

IUPAC(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol
SMILESO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1Sc1ncccn1
InChIInChI=1S/C31H32N2O5S/c34-27-29(37-21-25-15-8-3-9-16-25)28(36-20-24-13-6-2-7-14-24)26(22-35-19-23-11-4-1-5-12-23)38-30(27)39-31-32-17-10-18-33-31/h1-18,26-30,34H,19-22H2/t26-,27+,28-,29-,30-/m1/s1
InChIKeyRLKOBMYXPWDHBW-ONBQWJCTSA-N
MW544.67 g/mol
LogP5.04
Rot. Bonds12

About (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol

(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol (PubChem CID 101177341) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol
PubChem CID101177341
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol
SMILESO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1Sc1ncccn1
InChIInChI=1S/C31H32N2O5S/c34-27-29(37-21-25-15-8-3-9-16-25)28(36-20-24-13-6-2-7-14-24)26(22-35-19-23-11-4-1-5-12-23)38-30(27)39-31-32-17-10-18-33-31/h1-18,26-30,34H,19-22H2/t26-,27+,28-,29-,30-/m1/s1
InChIKeyRLKOBMYXPWDHBW-ONBQWJCTSA-N
XLogP5.04
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 89353294

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol?
The IUPAC name of (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol (CID 101177341) is (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol is O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1Sc1ncccn1.
What is the InChIKey of (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol?
The InChIKey is RLKOBMYXPWDHBW-ONBQWJCTSA-N. The full InChI is InChI=1S/C31H32N2O5S/c34-27-29(37-21-25-15-8-3-9-16-25)28(36-20-24-13-6-2-7-14-24)26(22-35-19-23-11-4-1-5-12-23)38-30(27)39-31-32-17-10-18-33-31/h1-18,26-30,34H,19-22H2/t26-,27+,28-,29-,30-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol?
(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol has a molecular weight of 544.67 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol is sourced from PubChem (CID 101177341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).