5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid

C19H26N6O7S — CID 87877470

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
SMILESCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H16N2O3S.C9H10N4O4/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);4H,3H2,1-2H3,(H,14,15)/t6-,7-,9-;/m0./s1
InChIKeyYQVDNXGGPHSDHP-UFLZEWODSA-N
MW482.52 g/mol
LogP-0.68
Rot. Bonds7

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid (PubChem CID 87877470) has the molecular formula C19H26N6O7S and a molecular weight of 482.52 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
PubChem CID87877470
Molecular FormulaC19H26N6O7S
Molecular Weight482.52 g/mol
Exact Mass482.16
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
SMILESCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H16N2O3S.C9H10N4O4/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);4H,3H2,1-2H3,(H,14,15)/t6-,7-,9-;/m0./s1
InChIKeyYQVDNXGGPHSDHP-UFLZEWODSA-N
XLogP-0.68
TPSA177.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide
CID 11627998
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide
CID 54118912
5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 171379446
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(pyridin-2-yldisulfanyl)pyridine
CID 87930696
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid
CID 87574909
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid (CID 87877470) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid is Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
The InChIKey is YQVDNXGGPHSDHP-UFLZEWODSA-N. The full InChI is InChI=1S/C10H16N2O3S.C9H10N4O4/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);4H,3H2,1-2H3,(H,14,15)/t6-,7-,9-;/m0./s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid has a molecular weight of 482.52 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid is sourced from PubChem (CID 87877470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).