4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one

C14H18N4O8 — CID 146156270

IUPAC4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESCC(=O)C(O)C1OC(n2cnc(N)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H18N4O8/c1-5(19)8(22)9-13(24,6(2)20)14(25,7(3)21)10(26-9)18-4-16-11(15)17-12(18)23/h4,8-10,22,24-25H,1-3H3,(H2,15,17,23)/t8?,9?,10?,13-,14+/m1/s1
InChIKeyXLVFYWQZEYSISB-JRKIJIGBSA-N
MW370.32 g/mol
LogP-3.29
Rot. Bonds5

About 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one

4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 146156270) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID146156270
Molecular FormulaC14H18N4O8
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESCC(=O)C(O)C1OC(n2cnc(N)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H18N4O8/c1-5(19)8(22)9-13(24,6(2)20)14(25,7(3)21)10(26-9)18-4-16-11(15)17-12(18)23/h4,8-10,22,24-25H,1-3H3,(H2,15,17,23)/t8?,9?,10?,13-,14+/m1/s1
InChIKeyXLVFYWQZEYSISB-JRKIJIGBSA-N
XLogP-3.29
TPSA194.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87843644
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87734767
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-[hydroxy(trimethylsilyl)methyl]-4-trimethylsilyloxolan-2-yl]-1,3,5-triazin-2-one
CID 140966159
2-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 135122046
1-[(2S,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxypropan-1-one
CID 57087403
1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 122527878
9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one
CID 137159093
1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 67633451
1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 171384681
4-amino-1-[(3S,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)-1,2-oxazolidin-2-yl]pyrimidin-2-one
CID 57346285
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one
CID 147431040

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one (CID 146156270) is 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one is CC(=O)C(O)C1OC(n2cnc(N)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is XLVFYWQZEYSISB-JRKIJIGBSA-N. The full InChI is InChI=1S/C14H18N4O8/c1-5(19)8(22)9-13(24,6(2)20)14(25,7(3)21)10(26-9)18-4-16-11(15)17-12(18)23/h4,8-10,22,24-25H,1-3H3,(H2,15,17,23)/t8?,9?,10?,13-,14+/m1/s1.
What are the key properties of 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 370.32 g/mol, XLogP of -3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 146156270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).