[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20FN2O13P3 — CID 144853823

IUPAC[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1N(C)/C=C(/F)C(=O)NC=O
InChIInChI=1S/C11H20FN2O13P3/c1-7-3-8(25-11(7)14(2)4-9(12)10(16)13-6-15)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,6-8,11H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/b9-4+
InChIKeyXIEBLDIKHXNLKT-RUDMXATFSA-N
MW500.20 g/mol
LogP0.10
Rot. Bonds11

About [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 144853823) has the molecular formula C11H20FN2O13P3 and a molecular weight of 500.20 g/mol. Its IUPAC name is [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID144853823
Molecular FormulaC11H20FN2O13P3
Molecular Weight500.20 g/mol
Exact Mass500.02
IUPAC Name[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1N(C)/C=C(/F)C(=O)NC=O
InChIInChI=1S/C11H20FN2O13P3/c1-7-3-8(25-11(7)14(2)4-9(12)10(16)13-6-15)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,6-8,11H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/b9-4+
InChIKeyXIEBLDIKHXNLKT-RUDMXATFSA-N
XLogP0.10
TPSA218.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.20
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 144853823) is [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1N(C)/C=C(/F)C(=O)NC=O.
What is the InChIKey of [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XIEBLDIKHXNLKT-RUDMXATFSA-N. The full InChI is InChI=1S/C11H20FN2O13P3/c1-7-3-8(25-11(7)14(2)4-9(12)10(16)13-6-15)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,6-8,11H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/b9-4+.
What are the key properties of [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 500.20 g/mol, XLogP of 0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 144853823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).