[hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide

C10H17F3N2O14P3- — CID 58978844

IUPAC[hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide
SMILESO=C(NCCNC(=O)C(F)(F)F)C1CC(O)C(COOOP(=O)(O)[P-]P(=O)(O)OOO)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
InChIKeyHBRGNPCQIZDUHD-UHFFFAOYSA-N
MW539.16 g/mol
LogP-0.25
Rot. Bonds13

About [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide

[hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide (PubChem CID 58978844) has the molecular formula C10H17F3N2O14P3- and a molecular weight of 539.16 g/mol. Its IUPAC name is [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide.

Molecular Properties

Compound Name[hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide
PubChem CID58978844
Molecular FormulaC10H17F3N2O14P3-
Molecular Weight539.16 g/mol
Exact Mass538.99
IUPAC Name[hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide
SMILESO=C(NCCNC(=O)C(F)(F)F)C1CC(O)C(COOOP(=O)(O)[P-]P(=O)(O)OOO)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
InChIKeyHBRGNPCQIZDUHD-UHFFFAOYSA-N
XLogP-0.25
TPSA228.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide?
The IUPAC name of [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide (CID 58978844) is [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide.
What is the SMILES notation for [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide?
The canonical SMILES for [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide is O=C(NCCNC(=O)C(F)(F)F)C1CC(O)C(COOOP(=O)(O)[P-]P(=O)(O)OOO)O1.
What is the InChIKey of [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide?
The InChIKey is HBRGNPCQIZDUHD-UHFFFAOYSA-N. 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.
What are the key properties of [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide?
[hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide has a molecular weight of 539.16 g/mol, XLogP of -0.25, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide is sourced from PubChem (CID 58978844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).