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

C24H28ClN9O4 — CID 91416923

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

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 91416923) has the molecular formula C24H28ClN9O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 91416923
• Molecular Formula: C24H28ClN9O4
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.20
• IUPAC Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC4CCCC4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C24H28ClN9O4/c1-27-23(36)20-17(32-33-26)19(35)24(38-20)34-12-31-18-21(29-11-30-22(18)34)28-9-14-8-15(25)6-7-16(14)37-10-13-4-2-3-5-13/h6-8,11-13,17,19-20,24,35H,2-5,9-10H2,1H3,(H,27,36)(H,28,29,30)/t17-,19+,20-,24+/m0/s1
• InChIKey: XNSBAQUBGMVJIC-QLBZUPSYSA-N
• XLogP: 3.34
• TPSA: 172.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 91416923) is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC4CCCC4)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-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is XNSBAQUBGMVJIC-QLBZUPSYSA-N. The full InChI is InChI=1S/C24H28ClN9O4/c1-27-23(36)20-17(32-33-26)19(35)24(38-20)34-12-31-18-21(29-11-30-22(18)34)28-9-14-8-15(25)6-7-16(14)37-10-13-4-2-3-5-13/h6-8,11-13,17,19-20,24,35H,2-5,9-10H2,1H3,(H,27,36)(H,28,29,30)/t17-,19+,20-,24+/m0/s1.

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

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 542.00 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 91416923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).