4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile

C13H16N4O5 — CID 170420344

IUPAC4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile
SMILESCc1cc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C13H16N4O5/c1-6-2-7(16-8(3-14)15-6)17-9-10(19)11(20)13(4-18)5-21-12(9)22-13/h2,9-12,18-20H,4-5H2,1H3,(H,15,16,17)/t9-,10-,11-,12+,13+/m1/s1
InChIKeyQVYCRTYUQSNGQU-KVSVUVNWSA-N
MW308.29 g/mol
LogP-1.72
Rot. Bonds3

About 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile

4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile (PubChem CID 170420344) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile
PubChem CID170420344
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile
SMILESCc1cc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C13H16N4O5/c1-6-2-7(16-8(3-14)15-6)17-9-10(19)11(20)13(4-18)5-21-12(9)22-13/h2,9-12,18-20H,4-5H2,1H3,(H,15,16,17)/t9-,10-,11-,12+,13+/m1/s1
InChIKeyQVYCRTYUQSNGQU-KVSVUVNWSA-N
XLogP-1.72
TPSA140.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile 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 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile (CID 170420344) is 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile is Cc1cc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)nc(C#N)n1.
What is the InChIKey of 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile?
The InChIKey is QVYCRTYUQSNGQU-KVSVUVNWSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-6-2-7(16-8(3-14)15-6)17-9-10(19)11(20)13(4-18)5-21-12(9)22-13/h2,9-12,18-20H,4-5H2,1H3,(H,15,16,17)/t9-,10-,11-,12+,13+/m1/s1.
What are the key properties of 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile?
4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile has a molecular weight of 308.29 g/mol, XLogP of -1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 170420344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).