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

C11H16ClN3O6 — CID 44581776

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)CN)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C11H15N3O6.ClH/c1-6-3-14(11(17)13-10(6)16)7-4-19-9(20-7)5-18-8(15)2-12;/h3,7,9H,2,4-5,12H2,1H3,(H,13,16,17);1H/t7-,9-;/m1./s1
InChIKeyKGZLVWYAOVOLSW-PRCZDLBKSA-N
MW321.72 g/mol
LogP-1.36
Rot. Bonds4

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

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride (PubChem CID 44581776) has the molecular formula C11H16ClN3O6 and a molecular weight of 321.72 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride
PubChem CID44581776
Molecular FormulaC11H16ClN3O6
Molecular Weight321.72 g/mol
Exact Mass321.07
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride
SMILESCc1cn([C@H]2CO[C@@H](COC(=O)CN)O2)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C11H15N3O6.ClH/c1-6-3-14(11(17)13-10(6)16)7-4-19-9(20-7)5-18-8(15)2-12;/h3,7,9H,2,4-5,12H2,1H3,(H,13,16,17);1H/t7-,9-;/m1./s1
InChIKeyKGZLVWYAOVOLSW-PRCZDLBKSA-N
XLogP-1.36
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride with MolForge

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Related Compounds

[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
(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
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
4-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 175801362
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
CID 10834008
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
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

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 2-aminoacetate;hydrochloride?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride (CID 44581776) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride is Cc1cn([C@H]2CO[C@@H](COC(=O)CN)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 2-aminoacetate;hydrochloride?
The InChIKey is KGZLVWYAOVOLSW-PRCZDLBKSA-N. The full InChI is InChI=1S/C11H15N3O6.ClH/c1-6-3-14(11(17)13-10(6)16)7-4-19-9(20-7)5-18-8(15)2-12;/h3,7,9H,2,4-5,12H2,1H3,(H,13,16,17);1H/t7-,9-;/m1./s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride has a molecular weight of 321.72 g/mol, XLogP of -1.36, 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 2-aminoacetate;hydrochloride is sourced from PubChem (CID 44581776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).