4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid

C8H10ClN3O4 — CID 171877478

IUPAC4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid
SMILESNc1ncc(C(O)C(O)CC(=O)O)c(Cl)n1
InChIInChI=1S/C8H10ClN3O4/c9-7-3(2-11-8(10)12-7)6(16)4(13)1-5(14)15/h2,4,6,13,16H,1H2,(H,14,15)(H2,10,11,12)
InChIKeyRCNINQNDHHFHOC-UHFFFAOYSA-N
MW247.64 g/mol
LogP-0.42
Rot. Bonds4

About 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid

4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid (PubChem CID 171877478) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid
PubChem CID171877478
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid
SMILESNc1ncc(C(O)C(O)CC(=O)O)c(Cl)n1
InChIInChI=1S/C8H10ClN3O4/c9-7-3(2-11-8(10)12-7)6(16)4(13)1-5(14)15/h2,4,6,13,16H,1H2,(H,14,15)(H2,10,11,12)
InChIKeyRCNINQNDHHFHOC-UHFFFAOYSA-N
XLogP-0.42
TPSA129.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid (CID 171877478) is 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid is Nc1ncc(C(O)C(O)CC(=O)O)c(Cl)n1.
What is the InChIKey of 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid?
The InChIKey is RCNINQNDHHFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c9-7-3(2-11-8(10)12-7)6(16)4(13)1-5(14)15/h2,4,6,13,16H,1H2,(H,14,15)(H2,10,11,12).
What are the key properties of 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid?
4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid has a molecular weight of 247.64 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).