(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C8H14N4O5 — CID 1254938

IUPAC(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCN1C(=O)N(CO)[C@@H]2[C@H]1N(CO)C(=O)N2CO
InChIInChI=1S/C8H14N4O5/c1-9-5-6(11(3-14)7(9)16)12(4-15)8(17)10(5)2-13/h5-6,13-15H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyAAUFEYGCXLUQBU-RITPCOANSA-N
MW246.22 g/mol
LogP-2.41
Rot. Bonds3

About (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 1254938) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID1254938
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCN1C(=O)N(CO)[C@@H]2[C@H]1N(CO)C(=O)N2CO
InChIInChI=1S/C8H14N4O5/c1-9-5-6(11(3-14)7(9)16)12(4-15)8(17)10(5)2-13/h5-6,13-15H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyAAUFEYGCXLUQBU-RITPCOANSA-N
XLogP-2.41
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-4-[2-[(3aS,6aS)-1,3,6-trimethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethyl]-1,3,6-trimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 124894058
3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 137402364
1-[(4,5-dihydroxy-3-methyl-2-oxoimidazolidin-1-yl)methyl]-4,5-dihydroxy-3-methylimidazolidin-2-one
CID 20557106
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 832248
3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 646967
2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
CID 122583241
1,3,4,6-tetrakis(2-ethoxyethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 25027466
(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 726237
4,5-dihydroxy-1-(hydroxymethyl)-3-methoxyimidazolidin-2-one
CID 89213333
(3aS,6aR)-3,4,6-trimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 783880
1-(hydroxymethyl)-4-methylazetidin-2-one
CID 163686029
1,3,4,6-tetrakis(ethoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 22182311

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 1254938) is (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CN1C(=O)N(CO)[C@@H]2[C@H]1N(CO)C(=O)N2CO.
What is the InChIKey of (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is AAUFEYGCXLUQBU-RITPCOANSA-N. The full InChI is InChI=1S/C8H14N4O5/c1-9-5-6(11(3-14)7(9)16)12(4-15)8(17)10(5)2-13/h5-6,13-15H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 246.22 g/mol, XLogP of -2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 1254938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).