(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C18H19N3O5S — CID 177297084

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCOc1ccc(Sc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19N3O5S/c1-25-10-2-4-11(5-3-10)27-17-12-6-7-21(16(12)19-9-20-17)18-15(24)14(23)13(8-22)26-18/h2-7,9,13-15,18,22-24H,8H2,1H3/t13-,14-,15-,18-/m1/s1
InChIKeyGWOUSQADKQQHNA-ATNYBXOESA-N
MW389.43 g/mol
LogP1.20
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 177297084) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID177297084
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCOc1ccc(Sc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19N3O5S/c1-25-10-2-4-11(5-3-10)27-17-12-6-7-21(16(12)19-9-20-17)18-15(24)14(23)13(8-22)26-18/h2-7,9,13-15,18,22-24H,8H2,1H3/t13-,14-,15-,18-/m1/s1
InChIKeyGWOUSQADKQQHNA-ATNYBXOESA-N
XLogP1.20
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14221926
(3R,4S,5R)-2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875308
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3R,4S,5R)-2-(4-cyclopentylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156832552
(2R,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171395803
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740293
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 177297084) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is COc1ccc(Sc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is GWOUSQADKQQHNA-ATNYBXOESA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-25-10-2-4-11(5-3-10)27-17-12-6-7-21(16(12)19-9-20-17)18-15(24)14(23)13(8-22)26-18/h2-7,9,13-15,18,22-24H,8H2,1H3/t13-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 389.43 g/mol, XLogP of 1.20, 5 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-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 177297084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).