[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C8H15N2O9P — CID 54286494

IUPAC[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)CNC(=O)C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15N2O9P/c9-4(11)1-10-8(14)7-6(13)5(12)3(19-7)2-18-20(15,16)17/h3,5-7,12-13H,1-2H2,(H2,9,11)(H,10,14)(H2,15,16,17)/t3-,5-,6-,7?/m1/s1
InChIKeyRUMBPKSBTJPJGC-HJZCUYRDSA-N
MW314.19 g/mol
LogP-3.81
Rot. Bonds6

About [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 54286494) has the molecular formula C8H15N2O9P and a molecular weight of 314.19 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID54286494
Molecular FormulaC8H15N2O9P
Molecular Weight314.19 g/mol
Exact Mass314.05
IUPAC Name[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)CNC(=O)C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15N2O9P/c9-4(11)1-10-8(14)7-6(13)5(12)3(19-7)2-18-20(15,16)17/h3,5-7,12-13H,1-2H2,(H2,9,11)(H,10,14)(H2,15,16,17)/t3-,5-,6-,7?/m1/s1
InChIKeyRUMBPKSBTJPJGC-HJZCUYRDSA-N
XLogP-3.81
TPSA188.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.19
LogP ≤ 5-3.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 54286494) is [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)CNC(=O)C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is RUMBPKSBTJPJGC-HJZCUYRDSA-N. The full InChI is InChI=1S/C8H15N2O9P/c9-4(11)1-10-8(14)7-6(13)5(12)3(19-7)2-18-20(15,16)17/h3,5-7,12-13H,1-2H2,(H2,9,11)(H,10,14)(H2,15,16,17)/t3-,5-,6-,7?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 314.19 g/mol, XLogP of -3.81, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 54286494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).