4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one

C12H19N3O4 — CID 67459995

IUPAC4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
SMILESCC(C)c1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C12H19N3O4/c1-6(2)8-4-15(12(18)14-10(8)13)11-9(17)3-7(5-16)19-11/h4,6-7,9,11,16-17H,3,5H2,1-2H3,(H2,13,14,18)/t7-,9+,11+/m0/s1
InChIKeyDNXJNPHZLLEACD-JVUFJMBOSA-N
MW269.30 g/mol
LogP-0.41
Rot. Bonds3

About 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one

4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one (PubChem CID 67459995) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
PubChem CID67459995
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
SMILESCC(C)c1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C12H19N3O4/c1-6(2)8-4-15(12(18)14-10(8)13)11-9(17)3-7(5-16)19-11/h4,6-7,9,11,16-17H,3,5H2,1-2H3,(H2,13,14,18)/t7-,9+,11+/m0/s1
InChIKeyDNXJNPHZLLEACD-JVUFJMBOSA-N
XLogP-0.41
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
CID 67460533
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
CID 59883266
1-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 123150382
5-bromo-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91351609
2-amino-8-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 15955846
N-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 10469892
5-benzyl-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91059486
[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium
CID 146034902
5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90992637
4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91152277

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one (CID 67459995) is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one is CC(C)c1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one?
The InChIKey is DNXJNPHZLLEACD-JVUFJMBOSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-6(2)8-4-15(12(18)14-10(8)13)11-9(17)3-7(5-16)19-11/h4,6-7,9,11,16-17H,3,5H2,1-2H3,(H2,13,14,18)/t7-,9+,11+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one?
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one has a molecular weight of 269.30 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one is sourced from PubChem (CID 67459995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).