2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid

C12H15N3O7 — CID 133267219

IUPAC2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O7/c16-9(17)5-22-8-1-2-21-4-7(8)14-10(18)6-3-13-12(20)15-11(6)19/h3,7-8H,1-2,4-5H2,(H,14,18)(H,16,17)(H2,13,15,19,20)/t7-,8+/m0/s1
InChIKeyZRPJCRIADBSHKL-JGVFFNPUSA-N
MW313.27 g/mol
LogP-1.95
Rot. Bonds5

About 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid

2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid (PubChem CID 133267219) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
PubChem CID133267219
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O7/c16-9(17)5-22-8-1-2-21-4-7(8)14-10(18)6-3-13-12(20)15-11(6)19/h3,7-8H,1-2,4-5H2,(H,14,18)(H,16,17)(H2,13,15,19,20)/t7-,8+/m0/s1
InChIKeyZRPJCRIADBSHKL-JGVFFNPUSA-N
XLogP-1.95
TPSA150.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid (CID 133267219) is 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid is O=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The InChIKey is ZRPJCRIADBSHKL-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H15N3O7/c16-9(17)5-22-8-1-2-21-4-7(8)14-10(18)6-3-13-12(20)15-11(6)19/h3,7-8H,1-2,4-5H2,(H,14,18)(H,16,17)(H2,13,15,19,20)/t7-,8+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid has a molecular weight of 313.27 g/mol, XLogP of -1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 133267219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).