9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione

C20H25N3O5S — CID 59097561

IUPAC9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione
SMILES[2H]C([3H])OC[C@H]1O[C@@H](n2cc3c(nc2=S)Nc2c(OCCCC)cccc2O3)CC1O[3H]
InChIInChI=1S/C20H25N3O5S/c1-3-4-8-26-13-6-5-7-14-18(13)21-19-15(27-14)10-23(20(29)22-19)17-9-12(24)16(28-17)11-25-2/h5-7,10,12,16-17,24H,3-4,8-9,11H2,1-2H3,(H,21,22,29)/t12?,16-,17-/m1/s1/i2TD,24T/t2?,12?,16-,17-
InChIKeyKVPNYHMFSLOKTK-NGYICDNMSA-N
MW424.53 g/mol
LogP3.94
Rot. Bonds9

About 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione

9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione (PubChem CID 59097561) has the molecular formula C20H25N3O5S and a molecular weight of 424.53 g/mol. Its IUPAC name is 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione.

Molecular Properties

Compound Name9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione
PubChem CID59097561
Molecular FormulaC20H25N3O5S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione
SMILES[2H]C([3H])OC[C@H]1O[C@@H](n2cc3c(nc2=S)Nc2c(OCCCC)cccc2O3)CC1O[3H]
InChIInChI=1S/C20H25N3O5S/c1-3-4-8-26-13-6-5-7-14-18(13)21-19-15(27-14)10-23(20(29)22-19)17-9-12(24)16(28-17)11-25-2/h5-7,10,12,16-17,24H,3-4,8-9,11H2,1-2H3,(H,21,22,29)/t12?,16-,17-/m1/s1/i2TD,24T/t2?,12?,16-,17-
InChIKeyKVPNYHMFSLOKTK-NGYICDNMSA-N
XLogP3.94
TPSA87.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione?
The IUPAC name of 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione (CID 59097561) is 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione.
What is the SMILES notation for 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione?
The canonical SMILES for 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione is [2H]C([3H])OC[C@H]1O[C@@H](n2cc3c(nc2=S)Nc2c(OCCCC)cccc2O3)CC1O[3H].
What is the InChIKey of 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione?
The InChIKey is KVPNYHMFSLOKTK-NGYICDNMSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-4-8-26-13-6-5-7-14-18(13)21-19-15(27-14)10-23(20(29)22-19)17-9-12(24)16(28-17)11-25-2/h5-7,10,12,16-17,24H,3-4,8-9,11H2,1-2H3,(H,21,22,29)/t12?,16-,17-/m1/s1/i2TD,24T/t2?,12?,16-,17-.
What are the key properties of 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione?
9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione has a molecular weight of 424.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione is sourced from PubChem (CID 59097561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).