(2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol

C12H15N3O3S — CID 52945202

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1csc2cncnc12
InChIInChI=1S/C12H15N3O3S/c16-4-8-12(18)9(17)3-15(8)2-7-5-19-10-1-13-6-14-11(7)10/h1,5-6,8-9,12,16-18H,2-4H2/t8-,9+,12-/m1/s1
InChIKeyRKHMSTPBQQZTPB-VDDIYKPWSA-N
MW281.34 g/mol
LogP-0.41
Rot. Bonds3

About (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol (PubChem CID 52945202) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol
PubChem CID52945202
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1csc2cncnc12
InChIInChI=1S/C12H15N3O3S/c16-4-8-12(18)9(17)3-15(8)2-7-5-19-10-1-13-6-14-11(7)10/h1,5-6,8-9,12,16-18H,2-4H2/t8-,9+,12-/m1/s1
InChIKeyRKHMSTPBQQZTPB-VDDIYKPWSA-N
XLogP-0.41
TPSA89.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol (CID 52945202) is (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1csc2cncnc12.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol?
The InChIKey is RKHMSTPBQQZTPB-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-4-8-12(18)9(17)3-15(8)2-7-5-19-10-1-13-6-14-11(7)10/h1,5-6,8-9,12,16-18H,2-4H2/t8-,9+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol has a molecular weight of 281.34 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-(thieno[3,2-d]pyrimidin-7-ylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52945202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).