6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione

C13H22N4O6 — CID 58636321

IUPAC6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione
SMILESCC1NC2C(=O)NC(=O)N=C2N(CC(O)C(O)C(O)CO)C1C
InChIInChI=1S/C13H22N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h5-10,14,18-21H,3-4H2,1-2H3,(H,16,22,23)
InChIKeyHOJNQTQGJJJLRM-UHFFFAOYSA-N
MW330.34 g/mol
LogP-3.24
Rot. Bonds5

About 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione

6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione (PubChem CID 58636321) has the molecular formula C13H22N4O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione.

Molecular Properties

Compound Name6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione
PubChem CID58636321
Molecular FormulaC13H22N4O6
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione
SMILESCC1NC2C(=O)NC(=O)N=C2N(CC(O)C(O)C(O)CO)C1C
InChIInChI=1S/C13H22N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h5-10,14,18-21H,3-4H2,1-2H3,(H,16,22,23)
InChIKeyHOJNQTQGJJJLRM-UHFFFAOYSA-N
XLogP-3.24
TPSA154.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.34
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione?
The IUPAC name of 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione (CID 58636321) is 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione.
What is the SMILES notation for 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione?
The canonical SMILES for 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione is CC1NC2C(=O)NC(=O)N=C2N(CC(O)C(O)C(O)CO)C1C.
What is the InChIKey of 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione?
The InChIKey is HOJNQTQGJJJLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h5-10,14,18-21H,3-4H2,1-2H3,(H,16,22,23).
What are the key properties of 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione?
6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione has a molecular weight of 330.34 g/mol, XLogP of -3.24, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione is sourced from PubChem (CID 58636321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).