(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C12H12N4O4S — CID 146471358

IUPAC(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)OC[C@@H](O)[C@@]1(O)c1csc2c(N)ncnc12
InChIInChI=1S/C12H12N4O4S/c13-3-11(4-17)12(19,7(18)1-20-11)6-2-21-9-8(6)15-5-16-10(9)14/h2,5,7,17-19H,1,4H2,(H2,14,15,16)/t7-,11-,12+/m1/s1
InChIKeyUKCDEOYFJIFIML-HFKOZYHYSA-N
MW308.32 g/mol
LogP-0.89
Rot. Bonds2

About (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 146471358) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID146471358
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)OC[C@@H](O)[C@@]1(O)c1csc2c(N)ncnc12
InChIInChI=1S/C12H12N4O4S/c13-3-11(4-17)12(19,7(18)1-20-11)6-2-21-9-8(6)15-5-16-10(9)14/h2,5,7,17-19H,1,4H2,(H2,14,15,16)/t7-,11-,12+/m1/s1
InChIKeyUKCDEOYFJIFIML-HFKOZYHYSA-N
XLogP-0.89
TPSA145.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 145010599
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118674198
7-[5-(aminomethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-amine;propane-2,2-diol
CID 170601310
(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol
CID 118674183
7-ethylthieno[3,2-d]pyrimidin-4-amine
CID 130182764
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 58013914
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 123779590
(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135108995
(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 25105571
(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 146429677
(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 144664797

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 146471358) is (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@]1(CO)OC[C@@H](O)[C@@]1(O)c1csc2c(N)ncnc12.
What is the InChIKey of (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is UKCDEOYFJIFIML-HFKOZYHYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c13-3-11(4-17)12(19,7(18)1-20-11)6-2-21-9-8(6)15-5-16-10(9)14/h2,5,7,17-19H,1,4H2,(H2,14,15,16)/t7-,11-,12+/m1/s1.
What are the key properties of (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of -0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 146471358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).