4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid

C25H36N8O6S — CID 146243728

IUPAC4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ncnc32)C[C@@H]1O
InChIInChI=1S/C25H36N8O6S/c1-32(8-4-7-20(36)37)10-16-15(34)9-19(39-16)33-13-28-22-23(26-12-27-24(22)33)30-18(35)6-3-2-5-17-21-14(11-40-17)29-25(38)31-21/h12-17,19,21,34H,2-11H2,1H3,(H,36,37)(H2,29,31,38)(H,26,27,30,35)/t14-,15-,16+,17-,19+,21-/m0/s1
InChIKeyICOUTPWHQQFEFY-MDSWJYCDSA-N
MW576.68 g/mol
LogP0.94
Rot. Bonds13

About 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid

4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid (PubChem CID 146243728) has the molecular formula C25H36N8O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
PubChem CID146243728
Molecular FormulaC25H36N8O6S
Molecular Weight576.68 g/mol
Exact Mass576.25
IUPAC Name4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ncnc32)C[C@@H]1O
InChIInChI=1S/C25H36N8O6S/c1-32(8-4-7-20(36)37)10-16-15(34)9-19(39-16)33-13-28-22-23(26-12-27-24(22)33)30-18(35)6-3-2-5-17-21-14(11-40-17)29-25(38)31-21/h12-17,19,21,34H,2-11H2,1H3,(H,36,37)(H2,29,31,38)(H,26,27,30,35)/t14-,15-,16+,17-,19+,21-/m0/s1
InChIKeyICOUTPWHQQFEFY-MDSWJYCDSA-N
XLogP0.94
TPSA183.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
The IUPAC name of 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid (CID 146243728) is 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid is CN(CCCC(=O)O)C[C@H]1O[C@@H](n2cnc3c(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ncnc32)C[C@@H]1O.
What is the InChIKey of 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
The InChIKey is ICOUTPWHQQFEFY-MDSWJYCDSA-N. The full InChI is InChI=1S/C25H36N8O6S/c1-32(8-4-7-20(36)37)10-16-15(34)9-19(39-16)33-13-28-22-23(26-12-27-24(22)33)30-18(35)6-3-2-5-17-21-14(11-40-17)29-25(38)31-21/h12-17,19,21,34H,2-11H2,1H3,(H,36,37)(H2,29,31,38)(H,26,27,30,35)/t14-,15-,16+,17-,19+,21-/m0/s1.
What are the key properties of 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid has a molecular weight of 576.68 g/mol, XLogP of 0.94, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,5R)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl-methylamino]butanoic acid is sourced from PubChem (CID 146243728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).