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

C23H27ClN10O6 — CID 91391034

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

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 91391034) has the molecular formula C23H27ClN10O6 and a molecular weight of 574.99 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 91391034
• Molecular Formula: C23H27ClN10O6
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.18
• IUPAC Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)NCCOC)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C23H27ClN10O6/c1-26-22(37)19-16(32-33-25)18(36)23(40-19)34-11-31-17-20(29-10-30-21(17)34)28-8-12-7-13(24)3-4-14(12)39-9-15(35)27-5-6-38-2/h3-4,7,10-11,16,18-19,23,36H,5-6,8-9H2,1-2H3,(H,26,37)(H,27,35)(H,28,29,30)/t16-,18+,19-,23+/m0/s1
• InChIKey: CIQIUTWZQTZWEE-QYUDBREXSA-N
• XLogP: 0.92
• TPSA: 210.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 91391034) is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)NCCOC)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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is CIQIUTWZQTZWEE-QYUDBREXSA-N. The full InChI is InChI=1S/C23H27ClN10O6/c1-26-22(37)19-16(32-33-25)18(36)23(40-19)34-11-31-17-20(29-10-30-21(17)34)28-8-12-7-13(24)3-4-14(12)39-9-15(35)27-5-6-38-2/h3-4,7,10-11,16,18-19,23,36H,5-6,8-9H2,1-2H3,(H,26,37)(H,27,35)(H,28,29,30)/t16-,18+,19-,23+/m0/s1.

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

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 0.92, 12 rotatable bonds, 4 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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 91391034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).