(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol

C16H17N3O5S — CID 146396100

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2csc3c2NC(c2ccccn2)=NC3O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H17N3O5S/c20-5-9-11(21)12(22)13(24-9)7-6-25-14-10(7)18-15(19-16(14)23)8-3-1-2-4-17-8/h1-4,6,9,11-13,16,20-23H,5H2,(H,18,19)/t9-,11-,12-,13+,16?/m1/s1
InChIKeyVYDXJYJJNOBTLS-CPPYOAGKSA-N
MW363.40 g/mol
LogP0.16
Rot. Bonds3

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 146396100) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID146396100
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2csc3c2NC(c2ccccn2)=NC3O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H17N3O5S/c20-5-9-11(21)12(22)13(24-9)7-6-25-14-10(7)18-15(19-16(14)23)8-3-1-2-4-17-8/h1-4,6,9,11-13,16,20-23H,5H2,(H,18,19)/t9-,11-,12-,13+,16?/m1/s1
InChIKeyVYDXJYJJNOBTLS-CPPYOAGKSA-N
XLogP0.16
TPSA127.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-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,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 146396100) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2csc3c2NC(c2ccccn2)=NC3O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is VYDXJYJJNOBTLS-CPPYOAGKSA-N. The full InChI is InChI=1S/C16H17N3O5S/c20-5-9-11(21)12(22)13(24-9)7-6-25-14-10(7)18-15(19-16(14)23)8-3-1-2-4-17-8/h1-4,6,9,11-13,16,20-23H,5H2,(H,18,19)/t9-,11-,12-,13+,16?/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 363.40 g/mol, XLogP of 0.16, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 146396100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).