[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate

C15H19N5O6 — CID 165408671

IUPAC[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC1=C(O)C(O)[C@](C#N)(n2ccc(N)nc2=O)O1
InChIInChI=1S/C15H19N5O6/c1-7(2)10(18)13(23)25-5-8-11(21)12(22)15(6-16,26-8)20-4-3-9(17)19-14(20)24/h3-4,7,10,12,21-22H,5,18H2,1-2H3,(H2,17,19,24)/t10-,12?,15+/m0/s1
InChIKeyVEXFNYRCBKJOID-PJRDJYAKSA-N
MW365.35 g/mol
LogP-1.31
Rot. Bonds5

About [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 165408671) has the molecular formula C15H19N5O6 and a molecular weight of 365.35 g/mol. Its IUPAC name is [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID165408671
Molecular FormulaC15H19N5O6
Molecular Weight365.35 g/mol
Exact Mass365.13
IUPAC Name[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC1=C(O)C(O)[C@](C#N)(n2ccc(N)nc2=O)O1
InChIInChI=1S/C15H19N5O6/c1-7(2)10(18)13(23)25-5-8-11(21)12(22)15(6-16,26-8)20-4-3-9(17)19-14(20)24/h3-4,7,10,12,21-22H,5,18H2,1-2H3,(H2,17,19,24)/t10-,12?,15+/m0/s1
InChIKeyVEXFNYRCBKJOID-PJRDJYAKSA-N
XLogP-1.31
TPSA186.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.35
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165408732
[(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,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
(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
CID 70674891
[(3S)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-3H-furan-5-yl]methyl 2,2,2-trifluoroacetate
CID 165408796
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408618
[(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
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 175677973
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 165408671) is [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC1=C(O)C(O)[C@](C#N)(n2ccc(N)nc2=O)O1.
What is the InChIKey of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is VEXFNYRCBKJOID-PJRDJYAKSA-N. The full InChI is InChI=1S/C15H19N5O6/c1-7(2)10(18)13(23)25-5-8-11(21)12(22)15(6-16,26-8)20-4-3-9(17)19-14(20)24/h3-4,7,10,12,21-22H,5,18H2,1-2H3,(H2,17,19,24)/t10-,12?,15+/m0/s1.
What are the key properties of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 365.35 g/mol, XLogP of -1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165408671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).