[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate

C13H17N3O4 — CID 70382951

IUPAC[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H17N3O4/c1-2-3-12(17)19-8-9-4-5-11(20-9)16-7-6-10(14)15-13(16)18/h4-7,9,11H,2-3,8H2,1H3,(H2,14,15,18)/t9-,11+/m0/s1
InChIKeyATQAJXHYHNBGKC-GXSJLCMTSA-N
MW279.30 g/mol
LogP0.62
Rot. Bonds5

About [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate

[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate (PubChem CID 70382951) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate
PubChem CID70382951
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H17N3O4/c1-2-3-12(17)19-8-9-4-5-11(20-9)16-7-6-10(14)15-13(16)18/h4-7,9,11H,2-3,8H2,1H3,(H2,14,15,18)/t9-,11+/m0/s1
InChIKeyATQAJXHYHNBGKC-GXSJLCMTSA-N
XLogP0.62
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate
CID 15009337
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pentanoate
CID 143836525
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide
CID 21125866
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
CID 46945684
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 3083736
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
[(2R,3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl undecanoate
CID 167252679

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate?
The IUPAC name of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate (CID 70382951) is [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate.
What is the SMILES notation for [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate?
The canonical SMILES for [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate?
The InChIKey is ATQAJXHYHNBGKC-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-3-12(17)19-8-9-4-5-11(20-9)16-7-6-10(14)15-13(16)18/h4-7,9,11H,2-3,8H2,1H3,(H2,14,15,18)/t9-,11+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate?
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate has a molecular weight of 279.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate is sourced from PubChem (CID 70382951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).