(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C9H11N5O5 — CID 177098055

IUPAC(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(n2ncc(N)nc2=O)O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C9H11N5O5/c10-3-9(7(17)6(16)4(2-15)19-9)14-8(18)13-5(11)1-12-14/h1,4,6-7,15-17H,2H2,(H2,11,13,18)/t4-,6?,7+,9-/m1/s1
InChIKeyKKOCLXWNYRILKX-BTSKOTMZSA-N
MW269.22 g/mol
LogP-3.49
Rot. Bonds2

About (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 177098055) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID177098055
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(n2ncc(N)nc2=O)O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C9H11N5O5/c10-3-9(7(17)6(16)4(2-15)19-9)14-8(18)13-5(11)1-12-14/h1,4,6-7,15-17H,2H2,(H2,11,13,18)/t4-,6?,7+,9-/m1/s1
InChIKeyKKOCLXWNYRILKX-BTSKOTMZSA-N
XLogP-3.49
TPSA167.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-3.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,4R,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 177098038
(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 172874244
[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881727
5-amino-2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazin-3-one
CID 164541195
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 165408700
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 22875357
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 177098055) is (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(n2ncc(N)nc2=O)O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is KKOCLXWNYRILKX-BTSKOTMZSA-N. The full InChI is InChI=1S/C9H11N5O5/c10-3-9(7(17)6(16)4(2-15)19-9)14-8(18)13-5(11)1-12-14/h1,4,6-7,15-17H,2H2,(H2,11,13,18)/t4-,6?,7+,9-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 269.22 g/mol, XLogP of -3.49, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 177098055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).