6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one

C9H14N4O3 — CID 135462583

IUPAC6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESCC(O)C(O)C1CNc2nc[nH]c(=O)c2N1
InChIInChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)
InChIKeyXHZMOKNFPZDZBZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP-1.28
Rot. Bonds2

About 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one

6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one (PubChem CID 135462583) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
PubChem CID135462583
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESCC(O)C(O)C1CNc2nc[nH]c(=O)c2N1
InChIInChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)
InChIKeyXHZMOKNFPZDZBZ-UHFFFAOYSA-N
XLogP-1.28
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The IUPAC name of 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one (CID 135462583) is 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one.
What is the SMILES notation for 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The canonical SMILES for 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one is CC(O)C(O)C1CNc2nc[nH]c(=O)c2N1.
What is the InChIKey of 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The InChIKey is XHZMOKNFPZDZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16).
What are the key properties of 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one?
6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one has a molecular weight of 226.24 g/mol, XLogP of -1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one is sourced from PubChem (CID 135462583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).