[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid

C12H21N2O5PS — CID 118722124

IUPAC[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C12H21N2O5PS/c1-19-20(17,18)6-8(15)4-2-3-5-10-11-9(7-21-10)13-12(16)14-11/h9-11H,2-7H2,1H3,(H,17,18)(H2,13,14,16)/t9-,10-,11-/m0/s1
InChIKeyCUBQSJANTCEOHH-DCAQKATOSA-N
MW336.35 g/mol
LogP1.11
Rot. Bonds8

About [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid

[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid (PubChem CID 118722124) has the molecular formula C12H21N2O5PS and a molecular weight of 336.35 g/mol. Its IUPAC name is [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid
PubChem CID118722124
Molecular FormulaC12H21N2O5PS
Molecular Weight336.35 g/mol
Exact Mass336.09
IUPAC Name[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C12H21N2O5PS/c1-19-20(17,18)6-8(15)4-2-3-5-10-11-9(7-21-10)13-12(16)14-11/h9-11H,2-7H2,1H3,(H,17,18)(H2,13,14,16)/t9-,10-,11-/m0/s1
InChIKeyCUBQSJANTCEOHH-DCAQKATOSA-N
XLogP1.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid with MolForge

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Related Compounds

(3aS,4S,6aR)-4-[9-(2-methoxyethoxy)-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 158856293
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
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
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 160527230
4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 126735575

Frequently Asked Questions

What is the IUPAC name of [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid?
The IUPAC name of [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid (CID 118722124) is [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid.
What is the SMILES notation for [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid?
The canonical SMILES for [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid is COP(=O)(O)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid?
The InChIKey is CUBQSJANTCEOHH-DCAQKATOSA-N. The full InChI is InChI=1S/C12H21N2O5PS/c1-19-20(17,18)6-8(15)4-2-3-5-10-11-9(7-21-10)13-12(16)14-11/h9-11H,2-7H2,1H3,(H,17,18)(H2,13,14,16)/t9-,10-,11-/m0/s1.
What are the key properties of [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid?
[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid has a molecular weight of 336.35 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid is sourced from PubChem (CID 118722124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).