6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one

C17H25N3O6 — CID 123206441

IUPAC6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one
SMILESCC(=O)CC#CC1=CN(C2OC(COC(C)C)C(O)C2O)C(=O)NC1N
InChIInChI=1S/C17H25N3O6/c1-9(2)25-8-12-13(22)14(23)16(26-12)20-7-11(6-4-5-10(3)21)15(18)19-17(20)24/h7,9,12-16,22-23H,5,8,18H2,1-3H3,(H,19,24)
InChIKeyVJBUPVLJCNGZEV-UHFFFAOYSA-N
MW367.40 g/mol
LogP-0.97
Rot. Bonds5

About 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one

6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one (PubChem CID 123206441) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one
PubChem CID123206441
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one
SMILESCC(=O)CC#CC1=CN(C2OC(COC(C)C)C(O)C2O)C(=O)NC1N
InChIInChI=1S/C17H25N3O6/c1-9(2)25-8-12-13(22)14(23)16(26-12)20-7-11(6-4-5-10(3)21)15(18)19-17(20)24/h7,9,12-16,22-23H,5,8,18H2,1-3H3,(H,19,24)
InChIKeyVJBUPVLJCNGZEV-UHFFFAOYSA-N
XLogP-0.97
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3,4-dihydropyridin-2-one;4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-3,4-dihydropyridin-2-one;2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4a,5-dihydro-4H-cyclopenta[c]pyridin-3-one;[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-cyclopenta[d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methoxyethene;palladium;phosphanylphosphane
CID 158082311
1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone
CID 170292079
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123571026
CID 174045763
CID 174045763
[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid
CID 90277510
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
5-bromo-1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67126278
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 164984871
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 163956962

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one (CID 123206441) is 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one is CC(=O)CC#CC1=CN(C2OC(COC(C)C)C(O)C2O)C(=O)NC1N.
What is the InChIKey of 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one?
The InChIKey is VJBUPVLJCNGZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-9(2)25-8-12-13(22)14(23)16(26-12)20-7-11(6-4-5-10(3)21)15(18)19-17(20)24/h7,9,12-16,22-23H,5,8,18H2,1-3H3,(H,19,24).
What are the key properties of 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one?
6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one has a molecular weight of 367.40 g/mol, XLogP of -0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 123206441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).