4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one

C19H25N3O6 — CID 170766000

IUPAC4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one
SMILESCCC(OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N)c1ccccc1
InChIInChI=1S/C19H25N3O6/c1-2-13(11-6-4-3-5-7-11)27-10-12-8-22(19(26)21-17(12)20)18-16(25)15(24)14(9-23)28-18/h3-8,13-16,18,23-25H,2,9-10H2,1H3,(H2,20,21,26)/t13?,14-,15-,16-,18-/m1/s1
InChIKeyNOHDRAGLQRNLGV-ACTDOOQJSA-N
MW391.42 g/mol
LogP0.10
Rot. Bonds7

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one (PubChem CID 170766000) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one
PubChem CID170766000
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one
SMILESCCC(OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N)c1ccccc1
InChIInChI=1S/C19H25N3O6/c1-2-13(11-6-4-3-5-7-11)27-10-12-8-22(19(26)21-17(12)20)18-16(25)15(24)14(9-23)28-18/h3-8,13-16,18,23-25H,2,9-10H2,1H3,(H2,20,21,26)/t13?,14-,15-,16-,18-/m1/s1
InChIKeyNOHDRAGLQRNLGV-ACTDOOQJSA-N
XLogP0.10
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidine-2,4-dione
CID 170766006
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725
4-amino-5-[cyclohexylmethoxy(phenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 170765983
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
CID 54392400
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one;phosphono dihydrogen phosphate
CID 89396855
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[3-(dimethylamino)-2-methylpropyl]pyrimidin-2-one
CID 70570326
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
CID 57319292
4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144823804
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one (CID 170766000) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one is CCC(OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N)c1ccccc1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one?
The InChIKey is NOHDRAGLQRNLGV-ACTDOOQJSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-2-13(11-6-4-3-5-7-11)27-10-12-8-22(19(26)21-17(12)20)18-16(25)15(24)14(9-23)28-18/h3-8,13-16,18,23-25H,2,9-10H2,1H3,(H2,20,21,26)/t13?,14-,15-,16-,18-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one has a molecular weight of 391.42 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one is sourced from PubChem (CID 170766000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).