2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid

C6H8N4O4 — CID 1252352

IUPAC2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)/t3-,4+/m0/s1
InChIKeyTWHIGVSBJZXTDM-IUYQGCFVSA-N
MW200.15 g/mol
LogP-1.94
Rot. Bonds2

About 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid

2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid (PubChem CID 1252352) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid
PubChem CID1252352
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)/t3-,4+/m0/s1
InChIKeyTWHIGVSBJZXTDM-IUYQGCFVSA-N
XLogP-1.94
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid
CID 3146910
(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetic acid ethyl ester
CID 654665
2-[(2R)-2-(aminomethyl)-2-hydroxy-4,5-dioxoimidazolidin-1-yl]acetic acid
CID 131704182
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-propionic acid
CID 3146917
[2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetylamino]-acetic acid
CID 3146913
2-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid
CID 3146912
methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
CID 5021034
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5083034
Imidazolidine-1,2-dicarboxylic acid
CID 20264964
2-[3,4,6-Tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
CID 122583241
1,2,3,7a-Tetrahydroimidazo[1,2-c][1,3]oxazole-5,7-dione
CID 141017514
ethyl 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 744170

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid?
The IUPAC name of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid (CID 1252352) is 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid is O=C(O)CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid?
The InChIKey is TWHIGVSBJZXTDM-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)/t3-,4+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid?
2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid has a molecular weight of 200.15 g/mol, XLogP of -1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetic acid is sourced from PubChem (CID 1252352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).