[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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

C27H44N8O8S2 — CID 72724898

IUPAC[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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.Nc1nccc2c1ncn2[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/C21H29N7O8S2.C6H15N/c22-19-16-11(5-6-23-19)28(9-24-16)20-18(31)17(30)12(36-20)7-35-38(33,34)27-14(29)4-2-1-3-13-15-10(8-37-13)25-21(32)26-15;1-4-7(5-2)6-3/h5-6,9-10,12-13,15,17-18,20,30-31H,1-4,7-8H2,(H2,22,23)(H,27,29)(H2,25,26,32);4-6H2,1-3H3/t10-,12+,13-,15-,17+,18+,20+;/m0./s1
InChIKeyLSYFIKOJUGKEAK-HHDXHBADSA-N
MW672.83 g/mol
LogP0.08
Rot. Bonds13

About [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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]pyridin-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 72724898) has the molecular formula C27H44N8O8S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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]pyridin-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 CID72724898
Molecular FormulaC27H44N8O8S2
Molecular Weight672.83 g/mol
Exact Mass672.27
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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.Nc1nccc2c1ncn2[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/C21H29N7O8S2.C6H15N/c22-19-16-11(5-6-23-19)28(9-24-16)20-18(31)17(30)12(36-20)7-35-38(33,34)27-14(29)4-2-1-3-13-15-10(8-37-13)25-21(32)26-15;1-4-7(5-2)6-3/h5-6,9-10,12-13,15,17-18,20,30-31H,1-4,7-8H2,(H2,22,23)(H,27,29)(H2,25,26,32);4-6H2,1-3H3/t10-,12+,13-,15-,17+,18+,20+;/m0./s1
InChIKeyLSYFIKOJUGKEAK-HHDXHBADSA-N
XLogP0.08
TPSA223.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 50.08
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]pyridin-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]pyridin-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]pyridin-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 72724898) is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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]pyridin-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]pyridin-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.Nc1nccc2c1ncn2[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]pyridin-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 LSYFIKOJUGKEAK-HHDXHBADSA-N. The full InChI is InChI=1S/C21H29N7O8S2.C6H15N/c22-19-16-11(5-6-23-19)28(9-24-16)20-18(31)17(30)12(36-20)7-35-38(33,34)27-14(29)4-2-1-3-13-15-10(8-37-13)25-21(32)26-15;1-4-7(5-2)6-3/h5-6,9-10,12-13,15,17-18,20,30-31H,1-4,7-8H2,(H2,22,23)(H,27,29)(H2,25,26,32);4-6H2,1-3H3/t10-,12+,13-,15-,17+,18+,20+;/m0./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-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]pyridin-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 672.83 g/mol, XLogP of 0.08, 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]pyridin-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 72724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).