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

C13H16N4O5 — CID 167221409

IUPAC2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16N4O5/c1-6-2-7(3-14)16-12(15-6)17-8-9(19)10(20)13(4-18)5-21-11(8)22-13/h2,8-11,18-20H,4-5H2,1H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyAPXPLCYOEOKABZ-YFVNTRNASA-N
MW308.29 g/mol
LogP-1.72
Rot. Bonds3

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

2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile (PubChem CID 167221409) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile
PubChem CID167221409
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16N4O5/c1-6-2-7(3-14)16-12(15-6)17-8-9(19)10(20)13(4-18)5-21-11(8)22-13/h2,8-11,18-20H,4-5H2,1H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyAPXPLCYOEOKABZ-YFVNTRNASA-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 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile with MolForge

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Related Compounds

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
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170029443
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
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 171399927
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 171400017
(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
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile
CID 174153963
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile
CID 174153968

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile (CID 167221409) is 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is APXPLCYOEOKABZ-YFVNTRNASA-N. The full InChI is InChI=1S/C13H16N4O5/c1-6-2-7(3-14)16-12(15-6)17-8-9(19)10(20)13(4-18)5-21-11(8)22-13/h2,8-11,18-20H,4-5H2,1H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1.
What are the key properties of 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile?
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-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 2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 167221409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).