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

C12H19N3O4 — CID 67460533

IUPAC4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
SMILESCCCc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C12H19N3O4/c1-2-3-7-5-15(12(18)14-10(7)13)11-9(17)4-8(6-16)19-11/h5,8-9,11,16-17H,2-4,6H2,1H3,(H2,13,14,18)/t8-,9+,11+/m0/s1
InChIKeyREIAKQSISDZXPO-IQJOONFLSA-N
MW269.30 g/mol
LogP-0.58
Rot. Bonds4

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

4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one (PubChem CID 67460533) 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-propylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one
PubChem CID67460533
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-propylpyrimidin-2-one
SMILESCCCc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C12H19N3O4/c1-2-3-7-5-15(12(18)14-10(7)13)11-9(17)4-8(6-16)19-11/h5,8-9,11,16-17H,2-4,6H2,1H3,(H2,13,14,18)/t8-,9+,11+/m0/s1
InChIKeyREIAKQSISDZXPO-IQJOONFLSA-N
XLogP-0.58
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one (CID 67460533) is 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one is CCCc1cn([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-propylpyrimidin-2-one?
The InChIKey is REIAKQSISDZXPO-IQJOONFLSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-7-5-15(12(18)14-10(7)13)11-9(17)4-8(6-16)19-11/h5,8-9,11,16-17H,2-4,6H2,1H3,(H2,13,14,18)/t8-,9+,11+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one?
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidin-2-one has a molecular weight of 269.30 g/mol, XLogP of -0.58, 4 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-propylpyrimidin-2-one is sourced from PubChem (CID 67460533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).