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

C12H18ClN3O6 — CID 44581779

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)[C@H](C)N)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C12H17N3O6.ClH/c1-6-3-15(12(18)14-10(6)16)8-4-19-9(21-8)5-20-11(17)7(2)13;/h3,7-9H,4-5,13H2,1-2H3,(H,14,16,18);1H/t7-,8+,9+;/m0./s1
InChIKeyWOAUUVVANBLWBA-FZRXOQNUSA-N
MW335.74 g/mol
LogP-0.97
Rot. Bonds4

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

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride (PubChem CID 44581779) has the molecular formula C12H18ClN3O6 and a molecular weight of 335.74 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride
PubChem CID44581779
Molecular FormulaC12H18ClN3O6
Molecular Weight335.74 g/mol
Exact Mass335.09
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)[C@H](C)N)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C12H17N3O6.ClH/c1-6-3-15(12(18)14-10(6)16)8-4-19-9(21-8)5-20-11(17)7(2)13;/h3,7-9H,4-5,13H2,1-2H3,(H,14,16,18);1H/t7-,8+,9+;/m0./s1
InChIKeyWOAUUVVANBLWBA-FZRXOQNUSA-N
XLogP-0.97
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 5-0.97
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-aminopropanoate;hydrochloride?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride (CID 44581779) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;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-aminopropanoate;hydrochloride?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride is Cc1cn([C@H]2CO[C@@H](COC(=O)[C@H](C)N)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-aminopropanoate;hydrochloride?
The InChIKey is WOAUUVVANBLWBA-FZRXOQNUSA-N. The full InChI is InChI=1S/C12H17N3O6.ClH/c1-6-3-15(12(18)14-10(6)16)8-4-19-9(21-8)5-20-11(17)7(2)13;/h3,7-9H,4-5,13H2,1-2H3,(H,14,16,18);1H/t7-,8+,9+;/m0./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-aminopropanoate;hydrochloride?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride has a molecular weight of 335.74 g/mol, XLogP of -0.97, 4 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-aminopropanoate;hydrochloride is sourced from PubChem (CID 44581779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).