3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide

C19H22N3O7PS — CID 143464523

IUPAC3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
SMILESCS(=O)(=O)c1cc(P)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCOC1
InChIInChI=1S/C19H22N3O7PS/c1-31(26,27)13-8-12(30)3-2-11(13)9-20-16(24)14-15(23)17(25)22-5-7-29-19(18(22)21-14)4-6-28-10-19/h2-3,8,23H,4-7,9-10,30H2,1H3,(H,20,24)
InChIKeyBHEIMYXRAMEHOU-UHFFFAOYSA-N
MW467.44 g/mol
LogP-0.57
Rot. Bonds4

About 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide

3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide (PubChem CID 143464523) has the molecular formula C19H22N3O7PS and a molecular weight of 467.44 g/mol. Its IUPAC name is 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
PubChem CID143464523
Molecular FormulaC19H22N3O7PS
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC Name3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
SMILESCS(=O)(=O)c1cc(P)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCOC1
InChIInChI=1S/C19H22N3O7PS/c1-31(26,27)13-8-12(30)3-2-11(13)9-20-16(24)14-15(23)17(25)22-5-7-29-19(18(22)21-14)4-6-28-10-19/h2-3,8,23H,4-7,9-10,30H2,1H3,(H,20,24)
InChIKeyBHEIMYXRAMEHOU-UHFFFAOYSA-N
XLogP-0.57
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide (CID 143464523) is 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide is CS(=O)(=O)c1cc(P)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCOC1.
What is the InChIKey of 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide?
The InChIKey is BHEIMYXRAMEHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O7PS/c1-31(26,27)13-8-12(30)3-2-11(13)9-20-16(24)14-15(23)17(25)22-5-7-29-19(18(22)21-14)4-6-28-10-19/h2-3,8,23H,4-7,9-10,30H2,1H3,(H,20,24).
What are the key properties of 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide?
3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide has a molecular weight of 467.44 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide is sourced from PubChem (CID 143464523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).