1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol

C23H22N4O4 — CID 59272333

IUPAC1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H22N4O4/c1-22(2,28)11-29-16-4-6-20-18(8-16)23(12-30-21(24)27-23)17-7-14(3-5-19(17)31-20)15-9-25-13-26-10-15/h3-10,13,28H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
InChIKeyLEHZUIOYZVNHKP-QHCPKHFHSA-N
MW418.45 g/mol
LogP2.99
Rot. Bonds4

About 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol

1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol (PubChem CID 59272333) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol
PubChem CID59272333
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H22N4O4/c1-22(2,28)11-29-16-4-6-20-18(8-16)23(12-30-21(24)27-23)17-7-14(3-5-19(17)31-20)15-9-25-13-26-10-15/h3-10,13,28H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
InChIKeyLEHZUIOYZVNHKP-QHCPKHFHSA-N
XLogP2.99
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol (CID 59272333) is 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol is CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol?
The InChIKey is LEHZUIOYZVNHKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-22(2,28)11-29-16-4-6-20-18(8-16)23(12-30-21(24)27-23)17-7-14(3-5-19(17)31-20)15-9-25-13-26-10-15/h3-10,13,28H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1.
What are the key properties of 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol?
1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol has a molecular weight of 418.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 59272333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).