2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one

C15H16N2O5 — CID 177378145

IUPAC2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H16N2O5/c18-8-13-14(19)12(5-6-21-13)22-9-17-15(20)11-4-2-1-3-10(11)7-16-17/h1-7,12-14,18-19H,8-9H2/t12-,13-,14-/m1/s1
InChIKeyMKKNUQGABMRHNR-MGPQQGTHSA-N
MW304.30 g/mol
LogP0.00
Rot. Bonds4

About 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one

2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one (PubChem CID 177378145) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one
PubChem CID177378145
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H16N2O5/c18-8-13-14(19)12(5-6-21-13)22-9-17-15(20)11-4-2-1-3-10(11)7-16-17/h1-7,12-14,18-19H,8-9H2/t12-,13-,14-/m1/s1
InChIKeyMKKNUQGABMRHNR-MGPQQGTHSA-N
XLogP0.00
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one?
The IUPAC name of 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one (CID 177378145) is 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one.
What is the SMILES notation for 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one?
The canonical SMILES for 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one is O=c1c2ccccc2cnn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one?
The InChIKey is MKKNUQGABMRHNR-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-8-13-14(19)12(5-6-21-13)22-9-17-15(20)11-4-2-1-3-10(11)7-16-17/h1-7,12-14,18-19H,8-9H2/t12-,13-,14-/m1/s1.
What are the key properties of 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one?
2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one has a molecular weight of 304.30 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxymethyl]phthalazin-1-one is sourced from PubChem (CID 177378145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).