(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C13H16N4O5 — CID 172874244

IUPAC(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(n2ccc(NC3CC3)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21)/t8-,10-,11-,13-/m1/s1
InChIKeyKSPPGAZKFCOIIW-UORFTKCHSA-N
MW308.29 g/mol
LogP-1.89
Rot. Bonds4

About (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 172874244) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID172874244
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(n2ccc(NC3CC3)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21)/t8-,10-,11-,13-/m1/s1
InChIKeyKSPPGAZKFCOIIW-UORFTKCHSA-N
XLogP-1.89
TPSA140.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 165408700
(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 177098055
(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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791
[(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-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 10568534
(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
CID 70674891
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
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
1-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrimidin-2-one
CID 140598753

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 172874244) is (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(n2ccc(NC3CC3)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is KSPPGAZKFCOIIW-UORFTKCHSA-N. The full InChI is InChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21)/t8-,10-,11-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 308.29 g/mol, XLogP of -1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(cyclopropylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 172874244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).