[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride

C13H18ClN3O6 — CID 69225613

IUPAC[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride
SMILESCC(=O)OC1C(C)OC(n2ccc(N)nc2=O)C1OC(C)=O.Cl
InChIInChI=1S/C13H17N3O6.ClH/c1-6-10(21-7(2)17)11(22-8(3)18)12(20-6)16-5-4-9(14)15-13(16)19;/h4-6,10-12H,1-3H3,(H2,14,15,19);1H
InChIKeyKEVYCBGFPSWDSK-UHFFFAOYSA-N
MW347.76 g/mol
LogP0.03
Rot. Bonds3

About [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride

[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride (PubChem CID 69225613) has the molecular formula C13H18ClN3O6 and a molecular weight of 347.76 g/mol. Its IUPAC name is [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride
PubChem CID69225613
Molecular FormulaC13H18ClN3O6
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride
SMILESCC(=O)OC1C(C)OC(n2ccc(N)nc2=O)C1OC(C)=O.Cl
InChIInChI=1S/C13H17N3O6.ClH/c1-6-10(21-7(2)17)11(22-8(3)18)12(20-6)16-5-4-9(14)15-13(16)19;/h4-6,10-12H,1-3H3,(H2,14,15,19);1H
InChIKeyKEVYCBGFPSWDSK-UHFFFAOYSA-N
XLogP0.03
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate
CID 18392851
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate
CID 176874019
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 126578608
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride?
The IUPAC name of [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride (CID 69225613) is [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride.
What is the SMILES notation for [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride?
The canonical SMILES for [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride is CC(=O)OC1C(C)OC(n2ccc(N)nc2=O)C1OC(C)=O.Cl.
What is the InChIKey of [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride?
The InChIKey is KEVYCBGFPSWDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6.ClH/c1-6-10(21-7(2)17)11(22-8(3)18)12(20-6)16-5-4-9(14)15-13(16)19;/h4-6,10-12H,1-3H3,(H2,14,15,19);1H.
What are the key properties of [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride?
[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride has a molecular weight of 347.76 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride is sourced from PubChem (CID 69225613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).