(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C13H19N3O5 — CID 174153601

IUPAC(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCc1cc(C)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H19N3O5/c1-6-3-7(2)15-12(14-6)16-8-9(18)10(19)13(4-17)5-20-11(8)21-13/h3,8-11,17-19H,4-5H2,1-2H3,(H,14,15,16)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyOATIAUVJZPUZCB-YFVNTRNASA-N
MW297.31 g/mol
LogP-1.29
Rot. Bonds3

About (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 174153601) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID174153601
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCc1cc(C)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H19N3O5/c1-6-3-7(2)15-12(14-6)16-8-9(18)10(19)13(4-17)5-20-11(8)21-13/h3,8-11,17-19H,4-5H2,1-2H3,(H,14,15,16)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyOATIAUVJZPUZCB-YFVNTRNASA-N
XLogP-1.29
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 174153601) is (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is Cc1cc(C)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is OATIAUVJZPUZCB-YFVNTRNASA-N. The full InChI is InChI=1S/C13H19N3O5/c1-6-3-7(2)15-12(14-6)16-8-9(18)10(19)13(4-17)5-20-11(8)21-13/h3,8-11,17-19H,4-5H2,1-2H3,(H,14,15,16)/t8-,9-,10-,11+,13+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 297.31 g/mol, XLogP of -1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 174153601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).