(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C13H13N3O4S — CID 118683806

IUPAC(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H13N3O4S/c14-4-13(5-17)12(19)9(18)10(20-13)6-3-21-11-7(15)1-2-16-8(6)11/h1-3,9-10,12,17-19H,5H2,(H2,15,16)/t9-,10-,12-,13+/m0/s1
InChIKeySPWKIGQOIAIGFM-XRRVDJEJSA-N
MW307.33 g/mol
LogP-0.07
Rot. Bonds2

About (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 118683806) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID118683806
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H13N3O4S/c14-4-13(5-17)12(19)9(18)10(20-13)6-3-21-11-7(15)1-2-16-8(6)11/h1-3,9-10,12,17-19H,5H2,(H2,15,16)/t9-,10-,12-,13+/m0/s1
InChIKeySPWKIGQOIAIGFM-XRRVDJEJSA-N
XLogP-0.07
TPSA132.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 118683806) is (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is SPWKIGQOIAIGFM-XRRVDJEJSA-N. The full InChI is InChI=1S/C13H13N3O4S/c14-4-13(5-17)12(19)9(18)10(20-13)6-3-21-11-7(15)1-2-16-8(6)11/h1-3,9-10,12,17-19H,5H2,(H2,15,16)/t9-,10-,12-,13+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 307.33 g/mol, XLogP of -0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 118683806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).