(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C23H22ClN9O4S — CID 90707530

About (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 90707530) has the molecular formula C23H22ClN9O4S and a molecular weight of 556.01 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 90707530
• Molecular Formula: C23H22ClN9O4S
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.12
• IUPAC Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cccs4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C23H22ClN9O4S/c1-26-22(35)19-16(31-32-25)18(34)23(37-19)33-11-30-17-20(28-10-29-21(17)33)27-8-12-7-13(24)4-5-15(12)36-9-14-3-2-6-38-14/h2-7,10-11,16,18-19,23,34H,8-9H2,1H3,(H,26,35)(H,27,28,29)/t16-,18+,19-,23+/m0/s1
• InChIKey: IFQOHODAHHDDMA-QYUDBREXSA-N
• XLogP: 3.42
• TPSA: 172.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 90707530) is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cccs4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].

What is the InChIKey of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is IFQOHODAHHDDMA-QYUDBREXSA-N. The full InChI is InChI=1S/C23H22ClN9O4S/c1-26-22(35)19-16(31-32-25)18(34)23(37-19)33-11-30-17-20(28-10-29-21(17)33)27-8-12-7-13(24)4-5-15(12)36-9-14-3-2-6-38-14/h2-7,10-11,16,18-19,23,34H,8-9H2,1H3,(H,26,35)(H,27,28,29)/t16-,18+,19-,23+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 556.01 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 90707530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).