(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C17H18N4O6 — CID 51360142

IUPAC(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccnc1
InChIInChI=1S/C17H18N4O6/c22-12(19-9-10-2-1-6-18-8-10)4-3-11-14(24)15(25)16(27-11)21-7-5-13(23)20-17(21)26/h1-8,11,14-16,24-25H,9H2,(H,19,22)(H,20,23,26)/b4-3+/t11-,14-,15-,16-/m1/s1
InChIKeyICNZMBTXBKYYRJ-FAGVEOQPSA-N
MW374.35 g/mol
LogP-1.58
Rot. Bonds5

About (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 51360142) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID51360142
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccnc1
InChIInChI=1S/C17H18N4O6/c22-12(19-9-10-2-1-6-18-8-10)4-3-11-14(24)15(25)16(27-11)21-7-5-13(23)20-17(21)26/h1-8,11,14-16,24-25H,9H2,(H,19,22)(H,20,23,26)/b4-3+/t11-,14-,15-,16-/m1/s1
InChIKeyICNZMBTXBKYYRJ-FAGVEOQPSA-N
XLogP-1.58
TPSA146.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-1.58
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 51360142) is (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccnc1.
What is the InChIKey of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is ICNZMBTXBKYYRJ-FAGVEOQPSA-N. The full InChI is InChI=1S/C17H18N4O6/c22-12(19-9-10-2-1-6-18-8-10)4-3-11-14(24)15(25)16(27-11)21-7-5-13(23)20-17(21)26/h1-8,11,14-16,24-25H,9H2,(H,19,22)(H,20,23,26)/b4-3+/t11-,14-,15-,16-/m1/s1.
What are the key properties of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 374.35 g/mol, XLogP of -1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 51360142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).