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

C12H15N3O7 — CID 87408355

IUPAC(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NO
InChIInChI=1S/C12H15N3O7/c16-5-8-7(17)3-9(22-8)15-4-6(1-2-10(18)19)11(14-21)13-12(15)20/h1-2,4,7-9,16-17,21H,3,5H2,(H,18,19)(H,13,14,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyVIKULBMXNRDGSB-PIXDULNESA-N
MW313.27 g/mol
LogP-1.22
Rot. Bonds5

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

(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (PubChem CID 87408355) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is (E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
PubChem CID87408355
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NO
InChIInChI=1S/C12H15N3O7/c16-5-8-7(17)3-9(22-8)15-4-6(1-2-10(18)19)11(14-21)13-12(15)20/h1-2,4,7-9,16-17,21H,3,5H2,(H,18,19)(H,13,14,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyVIKULBMXNRDGSB-PIXDULNESA-N
XLogP-1.22
TPSA154.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-(hydroxyamino)-1-[(2R,4S,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-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NO.
What is the InChIKey of (E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is VIKULBMXNRDGSB-PIXDULNESA-N. The full InChI is InChI=1S/C12H15N3O7/c16-5-8-7(17)3-9(22-8)15-4-6(1-2-10(18)19)11(14-21)13-12(15)20/h1-2,4,7-9,16-17,21H,3,5H2,(H,18,19)(H,13,14,20)/b2-1+/t7-,8+,9+/m0/s1.
What are the key properties of (E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 313.27 g/mol, XLogP of -1.22, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 87408355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).