[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol

C15H28N4O8 — CID 156825372

IUPAC[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol
SMILESCC(O)C(N)C(=O)OCC1CCC(n2ccc(NO)nc2=O)O1.CO.CO
InChIInChI=1S/C13H20N4O6.2CH4O/c1-7(18)11(14)12(19)22-6-8-2-3-10(23-8)17-5-4-9(16-21)15-13(17)20;2*1-2/h4-5,7-8,10-11,18,21H,2-3,6,14H2,1H3,(H,15,16,20);2*2H,1H3
InChIKeyILEHRSITXBSRJK-UHFFFAOYSA-N
MW392.41 g/mol
LogP-1.81
Rot. Bonds6

About [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol

[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol (PubChem CID 156825372) has the molecular formula C15H28N4O8 and a molecular weight of 392.41 g/mol. Its IUPAC name is [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol.

Molecular Properties

Compound Name[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol
PubChem CID156825372
Molecular FormulaC15H28N4O8
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC Name[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol
SMILESCC(O)C(N)C(=O)OCC1CCC(n2ccc(NO)nc2=O)O1.CO.CO
InChIInChI=1S/C13H20N4O6.2CH4O/c1-7(18)11(14)12(19)22-6-8-2-3-10(23-8)17-5-4-9(16-21)15-13(17)20;2*1-2/h4-5,7-8,10-11,18,21H,2-3,6,14H2,1H3,(H,15,16,20);2*2H,1H3
InChIKeyILEHRSITXBSRJK-UHFFFAOYSA-N
XLogP-1.81
TPSA189.39 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500392.41
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,6-diaminohexanoate
CID 142604126
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 167279291
chloromethane;ethane;4-(hydroxyamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 169252416
[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
CID 20742980
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167279276
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R,3S)-2-amino-3-hydroxybutanoate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-hydroxypropanoate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopentanecarboxylate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,4-diamino-4-oxobutanoate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate
CID 159286420
N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 162940499
[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S,3R)-2-amino-3-hydroxybutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2-amino-3-hydroxypropanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopentanecarboxylate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate;[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-2,5-diamino-5-oxopentanoate
CID 159286422
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol?
The IUPAC name of [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol (CID 156825372) is [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol.
What is the SMILES notation for [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol?
The canonical SMILES for [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol is CC(O)C(N)C(=O)OCC1CCC(n2ccc(NO)nc2=O)O1.CO.CO.
What is the InChIKey of [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol?
The InChIKey is ILEHRSITXBSRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6.2CH4O/c1-7(18)11(14)12(19)22-6-8-2-3-10(23-8)17-5-4-9(16-21)15-13(17)20;2*1-2/h4-5,7-8,10-11,18,21H,2-3,6,14H2,1H3,(H,15,16,20);2*2H,1H3.
What are the key properties of [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol?
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol has a molecular weight of 392.41 g/mol, XLogP of -1.81, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-amino-3-hydroxybutanoate;methanol is sourced from PubChem (CID 156825372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).