(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C24H23BrClN7O4 — CID 164562571

About (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 164562571) has the molecular formula C24H23BrClN7O4 and a molecular weight of 588.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 164562571
• Molecular Formula: C24H23BrClN7O4
• Molecular Weight: 588.85 g/mol
• Exact Mass: 587.07
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H23BrClN7O4/c1-2-28-23(36)19-17(34)18(35)24(37-19)33-11-30-16-21(29-8-12-4-3-5-14(25)6-12)31-20(32-22(16)33)13-7-15(26)10-27-9-13/h3-7,9-11,17-19,24,34-35H,2,8H2,1H3,(H,28,36)(H,29,31,32)/t17-,18+,19-,24+/m0/s1
• InChIKey: AQSSMKYJVGULNI-UAKAABGRSA-N
• XLogP: 2.67
• TPSA: 147.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.85
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 164562571) is (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is AQSSMKYJVGULNI-UAKAABGRSA-N. The full InChI is InChI=1S/C24H23BrClN7O4/c1-2-28-23(36)19-17(34)18(35)24(37-19)33-11-30-16-21(29-8-12-4-3-5-14(25)6-12)31-20(32-22(16)33)13-7-15(26)10-27-9-13/h3-7,9-11,17-19,24,34-35H,2,8H2,1H3,(H,28,36)(H,29,31,32)/t17-,18+,19-,24+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 588.85 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 164562571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).