2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate

C13H21N3O8 — CID 152770020

IUPAC2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C13H21N3O8/c1-22-4-5-23-11(20)13(14)2-3-16(12(21)15-13)10-9(19)8(18)7(6-17)24-10/h2-3,7-10,17-19H,4-6,14H2,1H3,(H,15,21)/t7-,8-,9-,10-,13?/m1/s1
InChIKeyPYHJXYZEEPKYOC-MDKSQSMOSA-N
MW347.32 g/mol
LogP-3.19
Rot. Bonds6

About 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate

2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate (PubChem CID 152770020) has the molecular formula C13H21N3O8 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
PubChem CID152770020
Molecular FormulaC13H21N3O8
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Name2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C13H21N3O8/c1-22-4-5-23-11(20)13(14)2-3-16(12(21)15-13)10-9(19)8(18)7(6-17)24-10/h2-3,7-10,17-19H,4-6,14H2,1H3,(H,15,21)/t7-,8-,9-,10-,13?/m1/s1
InChIKeyPYHJXYZEEPKYOC-MDKSQSMOSA-N
XLogP-3.19
TPSA163.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-3.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
CID 152770100
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 158538378
pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate
CID 154360592
[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid
CID 152777981
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 76845224
[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid
CID 172735472
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
CID 175490734

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate (CID 152770020) is 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate is COCCOC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
The InChIKey is PYHJXYZEEPKYOC-MDKSQSMOSA-N. The full InChI is InChI=1S/C13H21N3O8/c1-22-4-5-23-11(20)13(14)2-3-16(12(21)15-13)10-9(19)8(18)7(6-17)24-10/h2-3,7-10,17-19H,4-6,14H2,1H3,(H,15,21)/t7-,8-,9-,10-,13?/m1/s1.
What are the key properties of 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate has a molecular weight of 347.32 g/mol, XLogP of -3.19, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 152770020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).