4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile

C11H15N5O5 — CID 167524343

IUPAC4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile
SMILESCOc1nc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H15N5O5/c1-20-11-15-7(2-12)14-10(16-11)13-5-4-21-6(3-17)9(19)8(5)18/h5-6,8-9,17-19H,3-4H2,1H3,(H,13,14,15,16)/t5-,6+,8+,9-/m0/s1
InChIKeyNWFSZQCIOYLMPB-LWIVVEGESA-N
MW297.27 g/mol
LogP-2.35
Rot. Bonds4

About 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile

4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile (PubChem CID 167524343) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile
PubChem CID167524343
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile
SMILESCOc1nc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H15N5O5/c1-20-11-15-7(2-12)14-10(16-11)13-5-4-21-6(3-17)9(19)8(5)18/h5-6,8-9,17-19H,3-4H2,1H3,(H,13,14,15,16)/t5-,6+,8+,9-/m0/s1
InChIKeyNWFSZQCIOYLMPB-LWIVVEGESA-N
XLogP-2.35
TPSA153.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile (CID 167524343) is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile is COc1nc(C#N)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile?
The InChIKey is NWFSZQCIOYLMPB-LWIVVEGESA-N. The full InChI is InChI=1S/C11H15N5O5/c1-20-11-15-7(2-12)14-10(16-11)13-5-4-21-6(3-17)9(19)8(5)18/h5-6,8-9,17-19H,3-4H2,1H3,(H,13,14,15,16)/t5-,6+,8+,9-/m0/s1.
What are the key properties of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile?
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile has a molecular weight of 297.27 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 167524343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).