[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate

C17H27N3O6 — CID 23276777

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
SMILESCCC(CC)(CC)C(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
InChIInChI=1S/C17H27N3O6/c1-4-17(5-2,6-3)15(23)25-9-10-12(21)13(22)14(26-10)20-8-7-11(18)19-16(20)24/h7-8,10,12-14,21-22H,4-6,9H2,1-3H3,(H2,18,19,24)
InChIKeyBPTPHBKJEKCXMU-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.20
Rot. Bonds7

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate (PubChem CID 23276777) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
PubChem CID23276777
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
SMILESCCC(CC)(CC)C(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
InChIInChI=1S/C17H27N3O6/c1-4-17(5-2,6-3)15(23)25-9-10-12(21)13(22)14(26-10)20-8-7-11(18)19-16(20)24/h7-8,10,12-14,21-22H,4-6,9H2,1-3H3,(H2,18,19,24)
InChIKeyBPTPHBKJEKCXMU-UHFFFAOYSA-N
XLogP0.20
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 22885886
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate (CID 23276777) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate is CCC(CC)(CC)C(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate?
The InChIKey is BPTPHBKJEKCXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-4-17(5-2,6-3)15(23)25-9-10-12(21)13(22)14(26-10)20-8-7-11(18)19-16(20)24/h7-8,10,12-14,21-22H,4-6,9H2,1-3H3,(H2,18,19,24).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate has a molecular weight of 369.42 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate is sourced from PubChem (CID 23276777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).