[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C19H26N2O9 — CID 10928045

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCCCCOc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1
InChIInChI=1S/C19H26N2O9/c1-5-6-9-26-15-7-8-21(19(25)20-15)18-17(29-13(4)24)16(28-12(3)23)14(30-18)10-27-11(2)22/h7-8,14,16-18H,5-6,9-10H2,1-4H3/t14-,16-,17-,18-/m1/s1
InChIKeyFKAMVPRVYJXUDU-VDHUWJSZSA-N
MW426.42 g/mol
LogP0.75
Rot. Bonds9

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 10928045) has the molecular formula C19H26N2O9 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID10928045
Molecular FormulaC19H26N2O9
Molecular Weight426.42 g/mol
Exact Mass426.16
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCCCCOc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1
InChIInChI=1S/C19H26N2O9/c1-5-6-9-26-15-7-8-21(19(25)20-15)18-17(29-13(4)24)16(28-12(3)23)14(30-18)10-27-11(2)22/h7-8,14,16-18H,5-6,9-10H2,1-4H3/t14-,16-,17-,18-/m1/s1
InChIKeyFKAMVPRVYJXUDU-VDHUWJSZSA-N
XLogP0.75
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 10928045) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CCCCOc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is FKAMVPRVYJXUDU-VDHUWJSZSA-N. The full InChI is InChI=1S/C19H26N2O9/c1-5-6-9-26-15-7-8-21(19(25)20-15)18-17(29-13(4)24)16(28-12(3)23)14(30-18)10-27-11(2)22/h7-8,14,16-18H,5-6,9-10H2,1-4H3/t14-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 426.42 g/mol, XLogP of 0.75, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10928045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).