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

C27H28ClN9O6 — CID 91519420

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

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 91519420) has the molecular formula C27H28ClN9O6 and a molecular weight of 610.03 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]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-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 91519420
• Molecular Formula: C27H28ClN9O6
• Molecular Weight: 610.03 g/mol
• Exact Mass: 609.19
• IUPAC Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(OC)ccc4OC)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C27H28ClN9O6/c1-30-26(39)23-20(35-36-29)22(38)27(43-23)37-13-34-21-24(32-12-33-25(21)37)31-10-14-8-16(28)4-6-19(14)42-11-15-9-17(40-2)5-7-18(15)41-3/h4-9,12-13,20,22-23,27,38H,10-11H2,1-3H3,(H,30,39)(H,31,32,33)/t20-,22+,23-,27+/m0/s1
• InChIKey: OJWARRCRWLATTG-ONLLFZDPSA-N
• XLogP: 3.37
• TPSA: 190.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.03
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2,5-dimethoxyphenyl)methoxy]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-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 91519420) is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]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-[(2,5-dimethoxyphenyl)methoxy]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-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(OC)ccc4OC)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-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is OJWARRCRWLATTG-ONLLFZDPSA-N. The full InChI is InChI=1S/C27H28ClN9O6/c1-30-26(39)23-20(35-36-29)22(38)27(43-23)37-13-34-21-24(32-12-33-25(21)37)31-10-14-8-16(28)4-6-19(14)42-11-15-9-17(40-2)5-7-18(15)41-3/h4-9,12-13,20,22-23,27,38H,10-11H2,1-3H3,(H,30,39)(H,31,32,33)/t20-,22+,23-,27+/m0/s1.

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

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 610.03 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 91519420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).