[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate

C10H14F3N2O14P3-4 — CID 58978843

IUPAC[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate
SMILESO=C(NCCNC(=O)C(F)(F)F)C1CC(O)C(COOOP(=O)([O-])[P-]P(=O)([O-])OO[O-])O1
InChIInChI=1S/C10H17F3N2O14P3/c11-10(12,13)9(18)15-2-1-14-8(17)6-3-5(16)7(25-6)4-24-27-29-32(22,23)30-31(20,21)28-26-19/h5-7,16,19H,1-4H2,(H,14,17)(H,15,18)(H,20,21)(H,22,23)/q-1/p-3
InChIKeyHBRGNPCQIZDUHD-UHFFFAOYSA-K
MW536.14 g/mol
LogP-2.71
Rot. Bonds13

About [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate

[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate (PubChem CID 58978843) has the molecular formula C10H14F3N2O14P3-4 and a molecular weight of 536.14 g/mol. Its IUPAC name is [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate
PubChem CID58978843
Molecular FormulaC10H14F3N2O14P3-4
Molecular Weight536.14 g/mol
Exact Mass535.96
IUPAC Name[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate
SMILESO=C(NCCNC(=O)C(F)(F)F)C1CC(O)C(COOOP(=O)([O-])[P-]P(=O)([O-])OO[O-])O1
InChIInChI=1S/C10H17F3N2O14P3/c11-10(12,13)9(18)15-2-1-14-8(17)6-3-5(16)7(25-6)4-24-27-29-32(22,23)30-31(20,21)28-26-19/h5-7,16,19H,1-4H2,(H,14,17)(H,15,18)(H,20,21)(H,22,23)/q-1/p-3
InChIKeyHBRGNPCQIZDUHD-UHFFFAOYSA-K
XLogP-2.71
TPSA237.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.14
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate?
The IUPAC name of [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate (CID 58978843) is [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate.
What is the SMILES notation for [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate?
The canonical SMILES for [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate is O=C(NCCNC(=O)C(F)(F)F)C1CC(O)C(COOOP(=O)([O-])[P-]P(=O)([O-])OO[O-])O1.
What is the InChIKey of [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate?
The InChIKey is HBRGNPCQIZDUHD-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H17F3N2O14P3/c11-10(12,13)9(18)15-2-1-14-8(17)6-3-5(16)7(25-6)4-24-27-29-32(22,23)30-31(20,21)28-26-19/h5-7,16,19H,1-4H2,(H,14,17)(H,15,18)(H,20,21)(H,22,23)/q-1/p-3.
What are the key properties of [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate?
[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate has a molecular weight of 536.14 g/mol, XLogP of -2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate is sourced from PubChem (CID 58978843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).