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

C13H16N4O6 — CID 165180196

IUPAC2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-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@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16N4O6/c1-21-7-2-6(3-14)15-12(16-7)17-8-9(19)10(20)13(4-18)5-22-11(8)23-13/h2,8-11,18-20H,4-5H2,1H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyLSJQKAZHTYNIRV-YFVNTRNASA-N
MW324.29 g/mol
LogP-2.02
Rot. Bonds4

About 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

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 (PubChem CID 165180196) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 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-methoxypyrimidine-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-methoxypyrimidine-4-carbonitrile
PubChem CID165180196
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-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@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H16N4O6/c1-21-7-2-6(3-14)15-12(16-7)17-8-9(19)10(20)13(4-18)5-22-11(8)23-13/h2,8-11,18-20H,4-5H2,1H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyLSJQKAZHTYNIRV-YFVNTRNASA-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399954
N-[(1S,2R,6R,7R,8S)-1-(methoxymethyl)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 172240294
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 172240340
(1S,2R,4R,5S)-1-(methoxymethyl)-4-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 172240663
N-[(1S,4R,5S)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 176704904
N-[(1S,4R)-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 177356980
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile
CID 156818492
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 156818517
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-4-carbonitrile
CID 168087338
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
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

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-methoxypyrimidine-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-methoxypyrimidine-4-carbonitrile (CID 165180196) is 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.
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-methoxypyrimidine-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-methoxypyrimidine-4-carbonitrile is COc1cc(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-methoxypyrimidine-4-carbonitrile?
The InChIKey is LSJQKAZHTYNIRV-YFVNTRNASA-N. The full InChI is InChI=1S/C13H16N4O6/c1-21-7-2-6(3-14)15-12(16-7)17-8-9(19)10(20)13(4-18)5-22-11(8)23-13/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-methoxypyrimidine-4-carbonitrile?
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 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 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 is sourced from PubChem (CID 165180196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).