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

C17H25N3O7 — CID 90678020

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCC
InChIInChI=1S/C17H25N3O7/c1-3-5-12(21)25-9-10-15(27-13(22)6-4-2)14(23)16(26-10)20-8-7-11(18)19-17(20)24/h7-8,10,14-16,23H,3-6,9H2,1-2H3,(H2,18,19,24)/t10-,14+,15-,16-/m1/s1
InChIKeyFJVLFCNQBYEWRA-CXOGBFNASA-N
MW383.40 g/mol
LogP0.14
Rot. Bonds8

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

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate (PubChem CID 90678020) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate
PubChem CID90678020
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCC
InChIInChI=1S/C17H25N3O7/c1-3-5-12(21)25-9-10-15(27-13(22)6-4-2)14(23)16(26-10)20-8-7-11(18)19-17(20)24/h7-8,10,14-16,23H,3-6,9H2,1-2H3,(H2,18,19,24)/t10-,14+,15-,16-/m1/s1
InChIKeyFJVLFCNQBYEWRA-CXOGBFNASA-N
XLogP0.14
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate (CID 90678020) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate?
The InChIKey is FJVLFCNQBYEWRA-CXOGBFNASA-N. The full InChI is InChI=1S/C17H25N3O7/c1-3-5-12(21)25-9-10-15(27-13(22)6-4-2)14(23)16(26-10)20-8-7-11(18)19-17(20)24/h7-8,10,14-16,23H,3-6,9H2,1-2H3,(H2,18,19,24)/t10-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate has a molecular weight of 383.40 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-butanoyloxy-4-hydroxyoxolan-2-yl]methyl butanoate is sourced from PubChem (CID 90678020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).