(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C23H23ClN8O5 — CID 164562497

About (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 164562497) has the molecular formula C23H23ClN8O5 and a molecular weight of 526.94 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 164562497
• Molecular Formula: C23H23ClN8O5
• Molecular Weight: 526.94 g/mol
• Exact Mass: 526.15
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H23ClN8O5/c1-25-22(35)18-16(33)17(34)23(37-18)32-10-29-15-20(28-8-13-6-12(24)3-4-27-13)30-19(31-21(15)32)11-5-14(36-2)9-26-7-11/h3-7,9-10,16-18,23,33-34H,8H2,1-2H3,(H,25,35)(H,28,30,31)/t16-,17+,18-,23+/m0/s1
• InChIKey: WMVLNIPEZRHVKC-DDOIHHOZSA-N
• XLogP: 0.92
• TPSA: 169.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.94
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 164562497) is (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is WMVLNIPEZRHVKC-DDOIHHOZSA-N. The full InChI is InChI=1S/C23H23ClN8O5/c1-25-22(35)18-16(33)17(34)23(37-18)32-10-29-15-20(28-8-13-6-12(24)3-4-27-13)30-19(31-21(15)32)11-5-14(36-2)9-26-7-11/h3-7,9-10,16-18,23,33-34H,8H2,1-2H3,(H,25,35)(H,28,30,31)/t16-,17+,18-,23+/m0/s1.

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

(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 526.94 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 164562497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).