(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride

C14H20ClN3O8 — CID 44581874

IUPAC(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)CCC(=O)O)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C14H19N3O8.ClH/c1-7-4-17(14(22)16-12(7)20)9-5-23-11(25-9)6-24-13(21)8(15)2-3-10(18)19;/h4,8-9,11H,2-3,5-6,15H2,1H3,(H,18,19)(H,16,20,22);1H/t8-,9+,11+;/m0./s1
InChIKeyOLZWWCFWBHQOSJ-WLJLSFLXSA-N
MW393.78 g/mol
LogP-1.13
Rot. Bonds7

About (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride

(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride (PubChem CID 44581874) has the molecular formula C14H20ClN3O8 and a molecular weight of 393.78 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride
PubChem CID44581874
Molecular FormulaC14H20ClN3O8
Molecular Weight393.78 g/mol
Exact Mass393.09
IUPAC Name(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)CCC(=O)O)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C14H19N3O8.ClH/c1-7-4-17(14(22)16-12(7)20)9-5-23-11(25-9)6-24-13(21)8(15)2-3-10(18)19;/h4,8-9,11H,2-3,5-6,15H2,1H3,(H,18,19)(H,16,20,22);1H/t8-,9+,11+;/m0./s1
InChIKeyOLZWWCFWBHQOSJ-WLJLSFLXSA-N
XLogP-1.13
TPSA162.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride
CID 44581776
4-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 175801362
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261878
cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25261881
hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25262184
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
CID 10834008
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
cyclopentyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261728
butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 25260763

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride (CID 44581874) is (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride is Cc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)CCC(=O)O)O2)c(=O)[nH]c1=O.Cl.
What is the InChIKey of (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride?
The InChIKey is OLZWWCFWBHQOSJ-WLJLSFLXSA-N. The full InChI is InChI=1S/C14H19N3O8.ClH/c1-7-4-17(14(22)16-12(7)20)9-5-23-11(25-9)6-24-13(21)8(15)2-3-10(18)19;/h4,8-9,11H,2-3,5-6,15H2,1H3,(H,18,19)(H,16,20,22);1H/t8-,9+,11+;/m0./s1.
What are the key properties of (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride?
(4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride has a molecular weight of 393.78 g/mol, XLogP of -1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 44581874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).