(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C12H13ClFN3O3S — CID 118674198

IUPAC(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3F)csc12
InChIInChI=1S/C12H13ClFN3O3S/c13-2-12(3-18)10(19)6(14)8(20-12)5-1-21-9-7(5)16-4-17-11(9)15/h1,4,6,8,10,18-19H,2-3H2,(H2,15,16,17)/t6-,8-,10-,12+/m0/s1
InChIKeyOFSPMNLLQXJCKJ-ROFGYOSQSA-N
MW333.77 g/mol
LogP1.01
Rot. Bonds3

About (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118674198) has the molecular formula C12H13ClFN3O3S and a molecular weight of 333.77 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118674198
Molecular FormulaC12H13ClFN3O3S
Molecular Weight333.77 g/mol
Exact Mass333.04
IUPAC Name(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3F)csc12
InChIInChI=1S/C12H13ClFN3O3S/c13-2-12(3-18)10(19)6(14)8(20-12)5-1-21-9-7(5)16-4-17-11(9)15/h1,4,6,8,10,18-19H,2-3H2,(H2,15,16,17)/t6-,8-,10-,12+/m0/s1
InChIKeyOFSPMNLLQXJCKJ-ROFGYOSQSA-N
XLogP1.01
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol
CID 118674183
N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide
CID 118683760
(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol
CID 118683798
7-ethylthieno[3,2-d]pyrimidin-4-amine
CID 130182764
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123539025
5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 123324381
7-[5-(aminomethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-amine;propane-2,2-diol
CID 170601310
(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 146471358
N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide
CID 170395235
[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
CID 167120948
(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118595273

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 118674198) is (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3F)csc12.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OFSPMNLLQXJCKJ-ROFGYOSQSA-N. The full InChI is InChI=1S/C12H13ClFN3O3S/c13-2-12(3-18)10(19)6(14)8(20-12)5-1-21-9-7(5)16-4-17-11(9)15/h1,4,6,8,10,18-19H,2-3H2,(H2,15,16,17)/t6-,8-,10-,12+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 333.77 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118674198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).