N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide

C14H21N3O6 — CID 101024829

IUPACN-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
SMILESCC(=O)NCC[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C14H21N3O6/c1-8-6-17(13(22)16-12(8)21)11-5-10(20)14(7-18,23-11)3-4-15-9(2)19/h6,10-11,18,20H,3-5,7H2,1-2H3,(H,15,19)(H,16,21,22)/t10-,11+,14+/m0/s1
InChIKeyVZYKVVMKFFHMEO-MISXGVKJSA-N
MW327.34 g/mol
LogP-1.62
Rot. Bonds5

About N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide

N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide (PubChem CID 101024829) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
PubChem CID101024829
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC NameN-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
SMILESCC(=O)NCC[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C14H21N3O6/c1-8-6-17(13(22)16-12(8)21)11-5-10(20)14(7-18,23-11)3-4-15-9(2)19/h6,10-11,18,20H,3-5,7H2,1-2H3,(H,15,19)(H,16,21,22)/t10-,11+,14+/m0/s1
InChIKeyVZYKVVMKFFHMEO-MISXGVKJSA-N
XLogP-1.62
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide
CID 23541122
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333772
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 102397517
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 176809417
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide (CID 101024829) is N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide is CC(=O)NCC[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide?
The InChIKey is VZYKVVMKFFHMEO-MISXGVKJSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-8-6-17(13(22)16-12(8)21)11-5-10(20)14(7-18,23-11)3-4-15-9(2)19/h6,10-11,18,20H,3-5,7H2,1-2H3,(H,15,19)(H,16,21,22)/t10-,11+,14+/m0/s1.
What are the key properties of N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide?
N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide has a molecular weight of 327.34 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide is sourced from PubChem (CID 101024829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).