(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide

C24H22FIN6O3S — CID 46226848

About (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide

(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide (PubChem CID 46226848) has the molecular formula C24H22FIN6O3S and a molecular weight of 620.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
• PubChem CID: 46226848
• Molecular Formula: C24H22FIN6O3S
• Molecular Weight: 620.45 g/mol
• Exact Mass: 620.05
• IUPAC Name: (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H22FIN6O3S/c25-15-5-1-3-13(7-15)10-28-23(35)20-18(33)19(34)24(36-20)32-12-31-17-21(29-11-30-22(17)32)27-9-14-4-2-6-16(26)8-14/h1-8,11-12,18-20,24,33-34H,9-10H2,(H,28,35)(H,27,29,30)/t18-,19+,20-,24+/m0/s1
• InChIKey: ALSUSYMBSRYCBR-CMCWBKRRSA-N
• XLogP: 2.83
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.45
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide (CID 46226848) is (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide is O=C(NCc1cccc(F)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?

The InChIKey is ALSUSYMBSRYCBR-CMCWBKRRSA-N. The full InChI is InChI=1S/C24H22FIN6O3S/c25-15-5-1-3-13(7-15)10-28-23(35)20-18(33)19(34)24(36-20)32-12-31-17-21(29-11-30-22(17)32)27-9-14-4-2-6-16(26)8-14/h1-8,11-12,18-20,24,33-34H,9-10H2,(H,28,35)(H,27,29,30)/t18-,19+,20-,24+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide?

(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide has a molecular weight of 620.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide is sourced from PubChem (CID 46226848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).