(2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C12H16N4O3S — CID 52943824

IUPAC(2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)csc12
InChIInChI=1S/C12H16N4O3S/c13-12-11-9(14-5-15-12)6(4-20-11)1-16-2-8(18)10(19)7(16)3-17/h4-5,7-8,10,17-19H,1-3H2,(H2,13,14,15)/t7-,8+,10-/m1/s1
InChIKeyJEWFYHMAOAFLDP-KHQFGBGNSA-N
MW296.35 g/mol
LogP-0.83
Rot. Bonds3

About (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52943824) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52943824
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name(2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)csc12
InChIInChI=1S/C12H16N4O3S/c13-12-11-9(14-5-15-12)6(4-20-11)1-16-2-8(18)10(19)7(16)3-17/h4-5,7-8,10,17-19H,1-3H2,(H2,13,14,15)/t7-,8+,10-/m1/s1
InChIKeyJEWFYHMAOAFLDP-KHQFGBGNSA-N
XLogP-0.83
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52943824) is (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)csc12.
What is the InChIKey of (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is JEWFYHMAOAFLDP-KHQFGBGNSA-N. The full InChI is InChI=1S/C12H16N4O3S/c13-12-11-9(14-5-15-12)6(4-20-11)1-16-2-8(18)10(19)7(16)3-17/h4-5,7-8,10,17-19H,1-3H2,(H2,13,14,15)/t7-,8+,10-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 296.35 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).