(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C24H30ClN9O5 — CID 11962166

About (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 11962166) has the molecular formula C24H30ClN9O5 and a molecular weight of 560.02 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 11962166
• Molecular Formula: C24H30ClN9O5
• Molecular Weight: 560.02 g/mol
• Exact Mass: 559.21
• IUPAC Name: (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCNCC4)ncnc32)[C@H](O)[C@@H]1N
• InChI: InChI=1S/C24H30ClN9O5/c1-27-23(37)20-17(26)19(36)24(39-20)34-12-32-18-21(30-11-31-22(18)34)29-9-13-8-14(25)2-3-15(13)38-10-16(35)33-6-4-28-5-7-33/h2-3,8,11-12,17,19-20,24,28,36H,4-7,9-10,26H2,1H3,(H,27,37)(H,29,30,31)/t17-,19+,20-,24+/m0/s1
• InChIKey: VWPGXXNJBZSNKH-QLBZUPSYSA-N
• XLogP: -0.77
• TPSA: 181.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.02
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 11962166) is (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCNCC4)ncnc32)[C@H](O)[C@@H]1N.

What is the InChIKey of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is VWPGXXNJBZSNKH-QLBZUPSYSA-N. The full InChI is InChI=1S/C24H30ClN9O5/c1-27-23(37)20-17(26)19(36)24(39-20)34-12-32-18-21(30-11-31-22(18)34)29-9-13-8-14(25)2-3-15(13)38-10-16(35)33-6-4-28-5-7-33/h2-3,8,11-12,17,19-20,24,28,36H,4-7,9-10,26H2,1H3,(H,27,37)(H,29,30,31)/t17-,19+,20-,24+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?

(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 560.02 g/mol, XLogP of -0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 11962166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).