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

C13H16N4O6 — CID 170424588

IUPAC4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C13H16N4O6/c1-21-8-2-6(15-7(3-14)16-8)17-9-10(19)11(20)13(4-18)5-22-12(9)23-13/h2,9-12,18-20H,4-5H2,1H3,(H,15,16,17)/t9-,10-,11-,12+,13+/m1/s1
InChIKeyKBTYLWOBGIOYAC-KVSVUVNWSA-N
MW324.29 g/mol
LogP-2.02
Rot. Bonds4

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

4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-2-carbonitrile (PubChem CID 170424588) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 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-methoxypyrimidine-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-methoxypyrimidine-2-carbonitrile
PubChem CID170424588
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C13H16N4O6/c1-21-8-2-6(15-7(3-14)16-8)17-9-10(19)11(20)13(4-18)5-22-12(9)23-13/h2,9-12,18-20H,4-5H2,1H3,(H,15,16,17)/t9-,10-,11-,12+,13+/m1/s1
InChIKeyKBTYLWOBGIOYAC-KVSVUVNWSA-N
XLogP-2.02
TPSA149.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221424
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982645
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982723
(1S,2R,3R,4R,5S)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399902
(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399954
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171400056
(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180166
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 165180196
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile
CID 165180229
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167524371
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile
CID 156818472
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol
CID 167408540

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-methoxypyrimidine-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-methoxypyrimidine-2-carbonitrile (CID 170424588) is 4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-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-methoxypyrimidine-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-methoxypyrimidine-2-carbonitrile is COc1cc(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-methoxypyrimidine-2-carbonitrile?
The InChIKey is KBTYLWOBGIOYAC-KVSVUVNWSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-21-8-2-6(15-7(3-14)16-8)17-9-10(19)11(20)13(4-18)5-22-12(9)23-13/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-methoxypyrimidine-2-carbonitrile?
4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-2-carbonitrile has a molecular weight of 324.29 g/mol, XLogP of -2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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-methoxypyrimidine-2-carbonitrile is sourced from PubChem (CID 170424588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).