(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid

C12H15N3O6 — CID 70524359

IUPAC(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESNc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1/C=C/C(=O)O
InChIInChI=1S/C12H15N3O6/c13-11-6(1-2-10(18)19)4-15(12(20)14-11)9-3-7(17)8(5-16)21-9/h1-2,4,7-9,16-17H,3,5H2,(H,18,19)(H2,13,14,20)/b2-1+/t7?,8-,9-/m1/s1
InChIKeyJEEPLDNEMJPHTF-GIANCMQGSA-N
MW297.27 g/mol
LogP-1.44
Rot. Bonds4

About (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid

(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (PubChem CID 70524359) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
PubChem CID70524359
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESNc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1/C=C/C(=O)O
InChIInChI=1S/C12H15N3O6/c13-11-6(1-2-10(18)19)4-15(12(20)14-11)9-3-7(17)8(5-16)21-9/h1-2,4,7-9,16-17H,3,5H2,(H,18,19)(H2,13,14,20)/b2-1+/t7?,8-,9-/m1/s1
InChIKeyJEEPLDNEMJPHTF-GIANCMQGSA-N
XLogP-1.44
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 87408355
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
CID 70956271
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 72638362
4-amino-5-[(E)-2-cyclopropylethenyl]-1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 157479702

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (CID 70524359) is (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is Nc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is JEEPLDNEMJPHTF-GIANCMQGSA-N. The full InChI is InChI=1S/C12H15N3O6/c13-11-6(1-2-10(18)19)4-15(12(20)14-11)9-3-7(17)8(5-16)21-9/h1-2,4,7-9,16-17H,3,5H2,(H,18,19)(H2,13,14,20)/b2-1+/t7?,8-,9-/m1/s1.
What are the key properties of (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 297.27 g/mol, XLogP of -1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 70524359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).