[[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H21ClFN2O13P3 — CID 144853941

IUPAC[[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@](C)(Cl)N(C)/C=C(/F)C(=O)NC=O
InChIInChI=1S/C11H21ClFN2O13P3/c1-11(12,15(2)5-9(13)10(17)14-7-16)4-8(25-3)6-26-30(21,22)28-31(23,24)27-29(18,19)20/h5,7-8H,4,6H2,1-3H3,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/b9-5+/t8?,11-/m1/s1
InChIKeyARMRFXWKBGNHFY-ZGWXGTDOSA-N
MW536.66 g/mol
LogP0.71
Rot. Bonds14

About [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 144853941) has the molecular formula C11H21ClFN2O13P3 and a molecular weight of 536.66 g/mol. Its IUPAC name is [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID144853941
Molecular FormulaC11H21ClFN2O13P3
Molecular Weight536.66 g/mol
Exact Mass535.99
IUPAC Name[[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@](C)(Cl)N(C)/C=C(/F)C(=O)NC=O
InChIInChI=1S/C11H21ClFN2O13P3/c1-11(12,15(2)5-9(13)10(17)14-7-16)4-8(25-3)6-26-30(21,22)28-31(23,24)27-29(18,19)20/h5,7-8H,4,6H2,1-3H3,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/b9-5+/t8?,11-/m1/s1
InChIKeyARMRFXWKBGNHFY-ZGWXGTDOSA-N
XLogP0.71
TPSA218.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 144853941) is [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@](C)(Cl)N(C)/C=C(/F)C(=O)NC=O.
What is the InChIKey of [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ARMRFXWKBGNHFY-ZGWXGTDOSA-N. The full InChI is InChI=1S/C11H21ClFN2O13P3/c1-11(12,15(2)5-9(13)10(17)14-7-16)4-8(25-3)6-26-30(21,22)28-31(23,24)27-29(18,19)20/h5,7-8H,4,6H2,1-3H3,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/b9-5+/t8?,11-/m1/s1.
What are the key properties of [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 536.66 g/mol, XLogP of 0.71, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-chloro-4-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 144853941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).