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

C15H23N3O5 — CID 54392400

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
SMILESCC(C)C=CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N
InChIInChI=1S/C15H23N3O5/c1-8(2)4-3-5-9-6-18(15(22)17-13(9)16)14-12(21)11(20)10(7-19)23-14/h3-4,6,8,10-12,14,19-21H,5,7H2,1-2H3,(H2,16,17,22)/t10-,11-,12+,14-/m1/s1
InChIKeyVHOTUQKMWKPTEV-NRWUCQMLSA-N
MW325.37 g/mol
LogP-0.81
Rot. Bonds5

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

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one (PubChem CID 54392400) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
PubChem CID54392400
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
SMILESCC(C)C=CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N
InChIInChI=1S/C15H23N3O5/c1-8(2)4-3-5-9-6-18(15(22)17-13(9)16)14-12(21)11(20)10(7-19)23-14/h3-4,6,8,10-12,14,19-21H,5,7H2,1-2H3,(H2,16,17,22)/t10-,11-,12+,14-/m1/s1
InChIKeyVHOTUQKMWKPTEV-NRWUCQMLSA-N
XLogP-0.81
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[3-(dimethylamino)-2-methylpropyl]pyrimidin-2-one
CID 70570326
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-2-one
CID 163821280
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-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725
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-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one?
The IUPAC name of 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) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one is CC(C)C=CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one?
The InChIKey is VHOTUQKMWKPTEV-NRWUCQMLSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-8(2)4-3-5-9-6-18(15(22)17-13(9)16)14-12(21)11(20)10(7-19)23-14/h3-4,6,8,10-12,14,19-21H,5,7H2,1-2H3,(H2,16,17,22)/t10-,11-,12+,14-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one has a molecular weight of 325.37 g/mol, XLogP of -0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one is sourced from PubChem (CID 54392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).