(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C19H21N3O6S — CID 122496936

IUPAC(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(S(C)(=O)=O)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N3O6S/c1-10-13-7-8-22(18(13)21-9-20-10)19-16(25)15(24)17(28-19)14(23)11-3-5-12(6-4-11)29(2,26)27/h3-9,14-17,19,23-25H,1-2H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyORIYTYIQWDXFBT-FSNPWBFUSA-N
MW419.46 g/mol
LogP0.50
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496936) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496936
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(S(C)(=O)=O)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N3O6S/c1-10-13-7-8-22(18(13)21-9-20-10)19-16(25)15(24)17(28-19)14(23)11-3-5-12(6-4-11)29(2,26)27/h3-9,14-17,19,23-25H,1-2H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyORIYTYIQWDXFBT-FSNPWBFUSA-N
XLogP0.50
TPSA134.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496936) is (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(S(C)(=O)=O)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is ORIYTYIQWDXFBT-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-10-13-7-8-22(18(13)21-9-20-10)19-16(25)15(24)17(28-19)14(23)11-3-5-12(6-4-11)29(2,26)27/h3-9,14-17,19,23-25H,1-2H3/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 419.46 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).