(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal

C13H18N4O4 — CID 121487473

IUPAC(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal
SMILESC/C=C(\C=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C13H18N4O4/c1-2-8(7-18)15-6-10-9(14)5-12(21-10)17-4-3-11(19)16-13(17)20/h2-4,7,9-10,12,15H,5-6,14H2,1H3,(H,16,19,20)/b8-2+/t9-,10+,12+/m0/s1
InChIKeyIKPMBBAYDJLJSU-WFHSBBPCSA-N
MW294.31 g/mol
LogP-1.16
Rot. Bonds5

About (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal

(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal (PubChem CID 121487473) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal.

Molecular Properties

Compound Name(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal
PubChem CID121487473
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal
SMILESC/C=C(\C=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C13H18N4O4/c1-2-8(7-18)15-6-10-9(14)5-12(21-10)17-4-3-11(19)16-13(17)20/h2-4,7,9-10,12,15H,5-6,14H2,1H3,(H,16,19,20)/b8-2+/t9-,10+,12+/m0/s1
InChIKeyIKPMBBAYDJLJSU-WFHSBBPCSA-N
XLogP-1.16
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal with MolForge

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Related Compounds

N-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 10844255
N-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 10735166
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]formamide
CID 14842983
N-[[(2R,3S,5R)-3-acetamido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide
CID 10638678
(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3-carbaldehyde
CID 3011752
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,5R)-4,5-diethyloxolan-2-yl]pyrimidine-2,4-dione
CID 58159388
[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
CID 73013121
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal?
The IUPAC name of (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal (CID 121487473) is (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal.
What is the SMILES notation for (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal?
The canonical SMILES for (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal is C/C=C(\C=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N.
What is the InChIKey of (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal?
The InChIKey is IKPMBBAYDJLJSU-WFHSBBPCSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-8(7-18)15-6-10-9(14)5-12(21-10)17-4-3-11(19)16-13(17)20/h2-4,7,9-10,12,15H,5-6,14H2,1H3,(H,16,19,20)/b8-2+/t9-,10+,12+/m0/s1.
What are the key properties of (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal?
(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal has a molecular weight of 294.31 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal is sourced from PubChem (CID 121487473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).