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

C12H16N4O4 — CID 174153968

IUPAC2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16N4O4/c1-6-2-7(3-13)15-12(14-6)16-8-5-20-9(4-17)11(19)10(8)18/h2,8-11,17-19H,4-5H2,1H3,(H,14,15,16)/t8-,9+,10+,11-/m0/s1
InChIKeyYMWGQMFCXQDXAF-ZDCRXTMVSA-N
MW280.28 g/mol
LogP-1.45
Rot. Bonds3

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

2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile (PubChem CID 174153968) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile
PubChem CID174153968
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16N4O4/c1-6-2-7(3-13)15-12(14-6)16-8-5-20-9(4-17)11(19)10(8)18/h2,8-11,17-19H,4-5H2,1H3,(H,14,15,16)/t8-,9+,10+,11-/m0/s1
InChIKeyYMWGQMFCXQDXAF-ZDCRXTMVSA-N
XLogP-1.45
TPSA131.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile (CID 174153968) is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile is Cc1cc(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-methylpyrimidine-4-carbonitrile?
The InChIKey is YMWGQMFCXQDXAF-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-6-2-7(3-13)15-12(14-6)16-8-5-20-9(4-17)11(19)10(8)18/h2,8-11,17-19H,4-5H2,1H3,(H,14,15,16)/t8-,9+,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-methylpyrimidine-4-carbonitrile?
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 280.28 g/mol, XLogP of -1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 174153968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).