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

C13H16N4O5 — CID 171400017

IUPAC2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
SMILESCOc1cc(C#N)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16N4O5/c1-13-5-21-11(22-13)8(9(18)10(13)19)17-12-15-6(4-14)3-7(16-12)20-2/h3,8-11,18-19H,5H2,1-2H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyIOTXYTMQLVENBK-YFVNTRNASA-N
MW308.29 g/mol
LogP-1.00
Rot. Bonds3

About 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

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 (PubChem CID 171400017) 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-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
PubChem CID171400017
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
SMILESCOc1cc(C#N)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16N4O5/c1-13-5-21-11(22-13)8(9(18)10(13)19)17-12-15-6(4-14)3-7(16-12)20-2/h3,8-11,18-19H,5H2,1-2H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyIOTXYTMQLVENBK-YFVNTRNASA-N
XLogP-1.00
TPSA129.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C#N)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 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?
The InChIKey is IOTXYTMQLVENBK-YFVNTRNASA-N. The full InChI is InChI=1S/C13H16N4O5/c1-13-5-21-11(22-13)8(9(18)10(13)19)17-12-15-6(4-14)3-7(16-12)20-2/h3,8-11,18-19H,5H2,1-2H3,(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-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile?
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 has a molecular weight of 308.29 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 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-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 171400017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).