1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione

C12H17N3O5 — CID 177454956

IUPAC1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(=O)N1[C@H](CO)[C@@H](O)C[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-6-4-14(12(20)13-11(6)19)10-3-9(18)8(5-16)15(10)7(2)17/h4,8-10,16,18H,3,5H2,1-2H3,(H,13,19,20)/t8-,9+,10+/m1/s1
InChIKeyIAESHXYOLDUDMQ-UTLUCORTSA-N
MW283.28 g/mol
LogP-1.68
Rot. Bonds2

About 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 177454956) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID177454956
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(=O)N1[C@H](CO)[C@@H](O)C[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-6-4-14(12(20)13-11(6)19)10-3-9(18)8(5-16)15(10)7(2)17/h4,8-10,16,18H,3,5H2,1-2H3,(H,13,19,20)/t8-,9+,10+/m1/s1
InChIKeyIAESHXYOLDUDMQ-UTLUCORTSA-N
XLogP-1.68
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
CID 10961801
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
CID 14776483
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
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-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
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
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione (CID 177454956) is 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione is CC(=O)N1[C@H](CO)[C@@H](O)C[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IAESHXYOLDUDMQ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6-4-14(12(20)13-11(6)19)10-3-9(18)8(5-16)15(10)7(2)17/h4,8-10,16,18H,3,5H2,1-2H3,(H,13,19,20)/t8-,9+,10+/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 283.28 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 177454956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).