[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate

C14H19N3O5 — CID 15009337

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate
SMILESC=C1[C@H](n2ccc(N)nc2=O)O[C@H](COC(=O)CCC)[C@H]1O
InChIInChI=1S/C14H19N3O5/c1-3-4-11(18)21-7-9-12(19)8(2)13(22-9)17-6-5-10(15)16-14(17)20/h5-6,9,12-13,19H,2-4,7H2,1H3,(H2,15,16,20)/t9-,12+,13-/m1/s1
InChIKeyUUALODNDGXVHEC-JIMOISOXSA-N
MW309.32 g/mol
LogP-0.02
Rot. Bonds5

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate (PubChem CID 15009337) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate
PubChem CID15009337
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate
SMILESC=C1[C@H](n2ccc(N)nc2=O)O[C@H](COC(=O)CCC)[C@H]1O
InChIInChI=1S/C14H19N3O5/c1-3-4-11(18)21-7-9-12(19)8(2)13(22-9)17-6-5-10(15)16-14(17)20/h5-6,9,12-13,19H,2-4,7H2,1H3,(H2,15,16,20)/t9-,12+,13-/m1/s1
InChIKeyUUALODNDGXVHEC-JIMOISOXSA-N
XLogP-0.02
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate (CID 15009337) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate is C=C1[C@H](n2ccc(N)nc2=O)O[C@H](COC(=O)CCC)[C@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate?
The InChIKey is UUALODNDGXVHEC-JIMOISOXSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-3-4-11(18)21-7-9-12(19)8(2)13(22-9)17-6-5-10(15)16-14(17)20/h5-6,9,12-13,19H,2-4,7H2,1H3,(H2,15,16,20)/t9-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate?
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate has a molecular weight of 309.32 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methylideneoxolan-2-yl]methyl butanoate is sourced from PubChem (CID 15009337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).