[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine

C31H46N8O8S2 — CID 72724900

IUPAC[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc2ccccc2c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H31N7O8S2.C6H15N/c26-23-19-20(12-5-1-2-6-13(12)28-23)32(11-27-19)24-22(35)21(34)15(40-24)9-39-42(37,38)31-17(33)8-4-3-7-16-18-14(10-41-16)29-25(36)30-18;1-4-7(5-2)6-3/h1-2,5-6,11,14-16,18,21-22,24,34-35H,3-4,7-10H2,(H2,26,28)(H,31,33)(H2,29,30,36);4-6H2,1-3H3/t14-,15+,16-,18-,21+,22+,24+;/m0./s1
InChIKeyVUCRMGRPBLGEGZ-DJQPWRAISA-N
MW722.89 g/mol
LogP1.24
Rot. Bonds13

About [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine (PubChem CID 72724900) has the molecular formula C31H46N8O8S2 and a molecular weight of 722.89 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine
PubChem CID72724900
Molecular FormulaC31H46N8O8S2
Molecular Weight722.89 g/mol
Exact Mass722.29
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc2ccccc2c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H31N7O8S2.C6H15N/c26-23-19-20(12-5-1-2-6-13(12)28-23)32(11-27-19)24-22(35)21(34)15(40-24)9-39-42(37,38)31-17(33)8-4-3-7-16-18-14(10-41-16)29-25(36)30-18;1-4-7(5-2)6-3/h1-2,5-6,11,14-16,18,21-22,24,34-35H,3-4,7-10H2,(H2,26,28)(H,31,33)(H2,29,30,36);4-6H2,1-3H3/t14-,15+,16-,18-,21+,22+,24+;/m0./s1
InChIKeyVUCRMGRPBLGEGZ-DJQPWRAISA-N
XLogP1.24
TPSA223.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine (CID 72724900) is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine is CCN(CC)CC.Nc1nc2ccccc2c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine?
The InChIKey is VUCRMGRPBLGEGZ-DJQPWRAISA-N. The full InChI is InChI=1S/C25H31N7O8S2.C6H15N/c26-23-19-20(12-5-1-2-6-13(12)28-23)32(11-27-19)24-22(35)21(34)15(40-24)9-39-42(37,38)31-17(33)8-4-3-7-16-18-14(10-41-16)29-25(36)30-18;1-4-7(5-2)6-3/h1-2,5-6,11,14-16,18,21-22,24,34-35H,3-4,7-10H2,(H2,26,28)(H,31,33)(H2,29,30,36);4-6H2,1-3H3/t14-,15+,16-,18-,21+,22+,24+;/m0./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine has a molecular weight of 722.89 g/mol, XLogP of 1.24, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 72724900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).