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

C14H18N4O6 — CID 171399927

IUPAC2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(C#N)cc(OC)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18N4O6/c1-21-5-14-6-23-12(24-14)9(10(19)11(14)20)18-13-16-7(4-15)3-8(17-13)22-2/h3,9-12,19-20H,5-6H2,1-2H3,(H,16,17,18)/t9-,10-,11-,12+,14+/m1/s1
InChIKeyJTKDKBBTUQHKPL-SSKLVLDBSA-N
MW338.32 g/mol
LogP-1.37
Rot. Bonds5

About 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

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 (PubChem CID 171399927) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
PubChem CID171399927
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(C#N)cc(OC)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18N4O6/c1-21-5-14-6-23-12(24-14)9(10(19)11(14)20)18-13-16-7(4-15)3-8(17-13)22-2/h3,9-12,19-20H,5-6H2,1-2H3,(H,16,17,18)/t9-,10-,11-,12+,14+/m1/s1
InChIKeyJTKDKBBTUQHKPL-SSKLVLDBSA-N
XLogP-1.37
TPSA138.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-4-carbonitrile (CID 171399927) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(C#N)cc(OC)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of 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?
The InChIKey is JTKDKBBTUQHKPL-SSKLVLDBSA-N. The full InChI is InChI=1S/C14H18N4O6/c1-21-5-14-6-23-12(24-14)9(10(19)11(14)20)18-13-16-7(4-15)3-8(17-13)22-2/h3,9-12,19-20H,5-6H2,1-2H3,(H,16,17,18)/t9-,10-,11-,12+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 338.32 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171399927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).