3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione

C12H19N3O3 — CID 54430318

IUPAC3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c[nH]c(=O)n([C@@H]2C[C@H](CN)[C@@H](O)C2)c1=O
InChIInChI=1S/C12H19N3O3/c1-2-7-6-14-12(18)15(11(7)17)9-3-8(5-13)10(16)4-9/h6,8-10,16H,2-5,13H2,1H3,(H,14,18)/t8-,9-,10+/m1/s1
InChIKeyWHAFPBJCFPZIJF-BBBLOLIVSA-N
MW253.30 g/mol
LogP-0.63
Rot. Bonds3

About 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione

3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione (PubChem CID 54430318) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione
PubChem CID54430318
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c[nH]c(=O)n([C@@H]2C[C@H](CN)[C@@H](O)C2)c1=O
InChIInChI=1S/C12H19N3O3/c1-2-7-6-14-12(18)15(11(7)17)9-3-8(5-13)10(16)4-9/h6,8-10,16H,2-5,13H2,1H3,(H,14,18)/t8-,9-,10+/m1/s1
InChIKeyWHAFPBJCFPZIJF-BBBLOLIVSA-N
XLogP-0.63
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-methyl-pyrimidine-2,4-dione
CID 294628
1-[(1R,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-methyl-pyrimidine-2,4-dione
CID 489843
1-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-methyl-pyrimidine-2,4-dione
CID 489842
Carbocyclic 2'-deoxy-5-ethyluridine
CID 124559
1-[3-(Aminomethyl)-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097527
1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(2-trimethylsilylethyl)pyrimidine-2,4-dione
CID 5270498
1-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-5-methyl-pyrimidine-2,4-dione
CID 482511
1-((1,2,3,4)-2-Fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl)-5-methyl-2,4-(1H,3H)-pyrimidinedione
CID 191568
1-[3-(Azidomethyl)-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097525
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1-[(1R,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097533
Carbathymidine
CID 130766

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione (CID 54430318) is 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione is CCc1c[nH]c(=O)n([C@@H]2C[C@H](CN)[C@@H](O)C2)c1=O.
What is the InChIKey of 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione?
The InChIKey is WHAFPBJCFPZIJF-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-7-6-14-12(18)15(11(7)17)9-3-8(5-13)10(16)4-9/h6,8-10,16H,2-5,13H2,1H3,(H,14,18)/t8-,9-,10+/m1/s1.
What are the key properties of 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione?
3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione has a molecular weight of 253.30 g/mol, XLogP of -0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentyl]-5-ethyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 54430318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).