(1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate

C21H29N8O8S2- — CID 175683452

About (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate

(1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate (PubChem CID 175683452) has the molecular formula C21H29N8O8S2- and a molecular weight of 585.65 g/mol. Its IUPAC name is (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate.

Molecular Properties

• Compound Name: (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate
• PubChem CID: 175683452
• Molecular Formula: C21H29N8O8S2-
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.16
• IUPAC Name: (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)/N=C(\[O-])CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H30N8O8S2/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32)/p-1/t10-,11+,12-,14-,16+,19+,21+/m0/s1
• InChIKey: BGUXFAITPCEERX-BKJQVYKZSA-M
• XLogP: -1.84
• TPSA: 239.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate?

The IUPAC name of (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate (CID 175683452) is (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate.

What is the SMILES notation for (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate?

The canonical SMILES for (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate is C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)/N=C(\[O-])CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate?

The InChIKey is BGUXFAITPCEERX-BKJQVYKZSA-M. The full InChI is InChI=1S/C21H30N8O8S2/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32)/p-1/t10-,11+,12-,14-,16+,19+,21+/m0/s1.

What are the key properties of (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate?

(1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate has a molecular weight of 585.65 g/mol, XLogP of -1.84, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfonyl]pentanimidate is sourced from PubChem (CID 175683452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).