[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C12H22N3O6PS — CID 20740942

IUPAC[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESNCCOP(=O)(O)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C12H22N3O6PS/c13-5-6-20-22(18,19)21-10(16)4-2-1-3-9-11-8(7-23-9)14-12(17)15-11/h8-9,11H,1-7,13H2,(H,18,19)(H2,14,15,17)/t8-,9-,11-/m0/s1
InChIKeyOWCIUVKEKFNHOH-QXEWZRGKSA-N
MW367.36 g/mol
LogP0.33
Rot. Bonds9

About [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 20740942) has the molecular formula C12H22N3O6PS and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID20740942
Molecular FormulaC12H22N3O6PS
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESNCCOP(=O)(O)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C12H22N3O6PS/c13-5-6-20-22(18,19)21-10(16)4-2-1-3-9-11-8(7-23-9)14-12(17)15-11/h8-9,11H,1-7,13H2,(H,18,19)(H2,14,15,17)/t8-,9-,11-/m0/s1
InChIKeyOWCIUVKEKFNHOH-QXEWZRGKSA-N
XLogP0.33
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
CID 173293883
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188

Frequently Asked Questions

What is the IUPAC name of [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 20740942) is [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is NCCOP(=O)(O)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is OWCIUVKEKFNHOH-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H22N3O6PS/c13-5-6-20-22(18,19)21-10(16)4-2-1-3-9-11-8(7-23-9)14-12(17)15-11/h8-9,11H,1-7,13H2,(H,18,19)(H2,14,15,17)/t8-,9-,11-/m0/s1.
What are the key properties of [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 367.36 g/mol, XLogP of 0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-aminoethoxy(hydroxy)phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 20740942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).