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

C13H18N4O5 — CID 156818492

IUPAC2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile
SMILESCCOc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H18N4O5/c1-2-21-10-3-7(4-14)15-13(17-10)16-8-6-22-9(5-18)12(20)11(8)19/h3,8-9,11-12,18-20H,2,5-6H2,1H3,(H,15,16,17)/t8-,9+,11+,12-/m0/s1
InChIKeyONUWFRQPFZGRMA-SPFNVWMYSA-N
MW310.31 g/mol
LogP-1.36
Rot. Bonds5

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

2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile (PubChem CID 156818492) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile
PubChem CID156818492
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile
SMILESCCOc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H18N4O5/c1-2-21-10-3-7(4-14)15-13(17-10)16-8-6-22-9(5-18)12(20)11(8)19/h3,8-9,11-12,18-20H,2,5-6H2,1H3,(H,15,16,17)/t8-,9+,11+,12-/m0/s1
InChIKeyONUWFRQPFZGRMA-SPFNVWMYSA-N
XLogP-1.36
TPSA140.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile?
The IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile (CID 156818492) is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile is CCOc1cc(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-ethoxypyrimidine-4-carbonitrile?
The InChIKey is ONUWFRQPFZGRMA-SPFNVWMYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-2-21-10-3-7(4-14)15-13(17-10)16-8-6-22-9(5-18)12(20)11(8)19/h3,8-9,11-12,18-20H,2,5-6H2,1H3,(H,15,16,17)/t8-,9+,11+,12-/m0/s1.
What are the key properties of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile?
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile has a molecular weight of 310.31 g/mol, XLogP of -1.36, 5 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-ethoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 156818492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).