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

C14H22ClN3O6 — CID 44581837

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)C(C)C)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C14H21N3O6.ClH/c1-7(2)11(15)13(19)22-6-10-21-5-9(23-10)17-4-8(3)12(18)16-14(17)20;/h4,7,9-11H,5-6,15H2,1-3H3,(H,16,18,20);1H/t9-,10-,11+;/m1./s1
InChIKeyGQEPAYHDMIJSKG-NQHCQCOHSA-N
MW363.80 g/mol
LogP-0.34
Rot. Bonds5

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

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 44581837) has the molecular formula C14H22ClN3O6 and a molecular weight of 363.80 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID44581837
Molecular FormulaC14H22ClN3O6
Molecular Weight363.80 g/mol
Exact Mass363.12
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)C(C)C)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C14H21N3O6.ClH/c1-7(2)11(15)13(19)22-6-10-21-5-9(23-10)17-4-8(3)12(18)16-14(17)20;/h4,7,9-11H,5-6,15H2,1-3H3,(H,16,18,20);1H/t9-,10-,11+;/m1./s1
InChIKeyGQEPAYHDMIJSKG-NQHCQCOHSA-N
XLogP-0.34
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 44581837) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is Cc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)C(C)C)O2)c(=O)[nH]c1=O.Cl.
What is the InChIKey of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is GQEPAYHDMIJSKG-NQHCQCOHSA-N. The full InChI is InChI=1S/C14H21N3O6.ClH/c1-7(2)11(15)13(19)22-6-10-21-5-9(23-10)17-4-8(3)12(18)16-14(17)20;/h4,7,9-11H,5-6,15H2,1-3H3,(H,16,18,20);1H/t9-,10-,11+;/m1./s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 363.80 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 44581837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).