[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

C24H33N6O6PS — CID 140638025

IUPAC[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILES[2H]C[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2ccc([N+](=O)[O-])cc2S3)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C24H33N6O6PS/c1-7-25-13-34-37(29(14(2)3)15(4)5)36-19-11-22(35-16(19)6)28-12-21-23(27-24(28)31)26-18-9-8-17(30(32)33)10-20(18)38-21/h8-10,12-16,19,22H,7,11H2,1-6H3,(H,26,27,31)/b25-13+/t16-,19-,22-,37?/m1/s1/i6D
InChIKeySEAYYVMLROVGLX-YZIZSKCASA-N
MW565.61 g/mol
LogP5.46
Rot. Bonds11

About [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (PubChem CID 140638025) has the molecular formula C24H33N6O6PS and a molecular weight of 565.61 g/mol. Its IUPAC name is [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

Molecular Properties

Compound Name[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
PubChem CID140638025
Molecular FormulaC24H33N6O6PS
Molecular Weight565.61 g/mol
Exact Mass565.20
IUPAC Name[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILES[2H]C[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2ccc([N+](=O)[O-])cc2S3)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C
InChIInChI=1S/C24H33N6O6PS/c1-7-25-13-34-37(29(14(2)3)15(4)5)36-19-11-22(35-16(19)6)28-12-21-23(27-24(28)31)26-18-9-8-17(30(32)33)10-20(18)38-21/h8-10,12-16,19,22H,7,11H2,1-6H3,(H,26,27,31)/b25-13+/t16-,19-,22-,37?/m1/s1/i6D
InChIKeySEAYYVMLROVGLX-YZIZSKCASA-N
XLogP5.46
TPSA133.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The IUPAC name of [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (CID 140638025) is [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.
What is the SMILES notation for [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The canonical SMILES for [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is [2H]C[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2ccc([N+](=O)[O-])cc2S3)C[C@H]1OP(O/C=N/CC)N(C(C)C)C(C)C.
What is the InChIKey of [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The InChIKey is SEAYYVMLROVGLX-YZIZSKCASA-N. The full InChI is InChI=1S/C24H33N6O6PS/c1-7-25-13-34-37(29(14(2)3)15(4)5)36-19-11-22(35-16(19)6)28-12-21-23(27-24(28)31)26-18-9-8-17(30(32)33)10-20(18)38-21/h8-10,12-16,19,22H,7,11H2,1-6H3,(H,26,27,31)/b25-13+/t16-,19-,22-,37?/m1/s1/i6D.
What are the key properties of [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate has a molecular weight of 565.61 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is sourced from PubChem (CID 140638025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).