[(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C8H15N2O9P — CID 54180745

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

About [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 54180745) has the molecular formula C8H15N2O9P and a molecular weight of 314.19 g/mol. Its IUPAC name is [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID54180745
Molecular FormulaC8H15N2O9P
Molecular Weight314.19 g/mol
Exact Mass314.05
IUPAC Name[(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNC(=O)CNC(=O)C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C8H15N2O9P/c9-4(12)1-10-8(14)7-6(19-20(15,16)17)5(13)3(2-11)18-7/h3,5-7,11,13H,1-2H2,(H2,9,12)(H,10,14)(H2,15,16,17)/t3-,5-,6-,7?/m1/s1
InChIKeyPBPPDOPOEGNYPJ-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 [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 54180745) is [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is NC(=O)CNC(=O)C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is PBPPDOPOEGNYPJ-HJZCUYRDSA-N. The full InChI is InChI=1S/C8H15N2O9P/c9-4(12)1-10-8(14)7-6(19-20(15,16)17)5(13)3(2-11)18-7/h3,5-7,11,13H,1-2H2,(H2,9,12)(H,10,14)(H2,15,16,17)/t3-,5-,6-,7?/m1/s1.
What are the key properties of [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 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 [(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 54180745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).