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

C13H18N4O4 — CID 174153963

IUPAC2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N(C)[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H18N4O4/c1-7-3-8(4-14)16-13(15-7)17(2)9-6-21-10(5-18)12(20)11(9)19/h3,9-12,18-20H,5-6H2,1-2H3/t9-,10+,11+,12-/m0/s1
InChIKeyZACYPSOMPRTZIB-QCNOEVLYSA-N
MW294.31 g/mol
LogP-1.43
Rot. Bonds3

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

2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile (PubChem CID 174153963) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile
PubChem CID174153963
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N(C)[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C13H18N4O4/c1-7-3-8(4-14)16-13(15-7)17(2)9-6-21-10(5-18)12(20)11(9)19/h3,9-12,18-20H,5-6H2,1-2H3/t9-,10+,11+,12-/m0/s1
InChIKeyZACYPSOMPRTZIB-QCNOEVLYSA-N
XLogP-1.43
TPSA122.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
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]-methylamino]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile (CID 174153963) is 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N(C)[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]-methylamino]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is ZACYPSOMPRTZIB-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7-3-8(4-14)16-13(15-7)17(2)9-6-21-10(5-18)12(20)11(9)19/h3,9-12,18-20H,5-6H2,1-2H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of 2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile?
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 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]-methylamino]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 174153963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).