2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile

C12H16N4O5 — CID 156818517

IUPAC2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile
SMILESCOc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16N4O5/c1-20-9-2-6(3-13)14-12(16-9)15-7-5-21-8(4-17)11(19)10(7)18/h2,7-8,10-11,17-19H,4-5H2,1H3,(H,14,15,16)/t7-,8+,10+,11-/m0/s1
InChIKeyGHNDGLXFGXUUSZ-URPMGSGRSA-N
MW296.28 g/mol
LogP-1.75
Rot. Bonds4

About 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile

2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile (PubChem CID 156818517) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile
PubChem CID156818517
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile
SMILESCOc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16N4O5/c1-20-9-2-6(3-13)14-12(16-9)15-7-5-21-8(4-17)11(19)10(7)18/h2,7-8,10-11,17-19H,4-5H2,1H3,(H,14,15,16)/t7-,8+,10+,11-/m0/s1
InChIKeyGHNDGLXFGXUUSZ-URPMGSGRSA-N
XLogP-1.75
TPSA140.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile?
The IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile (CID 156818517) is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile is COc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile?
The InChIKey is GHNDGLXFGXUUSZ-URPMGSGRSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-20-9-2-6(3-13)14-12(16-9)15-7-5-21-8(4-17)11(19)10(7)18/h2,7-8,10-11,17-19H,4-5H2,1H3,(H,14,15,16)/t7-,8+,10+,11-/m0/s1.
What are the key properties of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile?
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile has a molecular weight of 296.28 g/mol, XLogP of -1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 156818517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).