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

C24H24ClN7O4 — CID 167153014

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

(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 167153014) has the molecular formula C24H24ClN7O4 and a molecular weight of 509.95 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 167153014
• Molecular Formula: C24H24ClN7O4
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.16
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(-c4cncc(C)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H24ClN7O4/c1-12-6-14(10-27-8-12)20-30-21(28-9-13-4-3-5-15(25)7-13)16-22(31-20)32(11-29-16)24-18(34)17(33)19(36-24)23(35)26-2/h3-8,10-11,17-19,24,33-34H,9H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: VXZORRRVHSYWOT-UAKAABGRSA-N
• XLogP: 1.83
• TPSA: 147.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	1.83
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-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 167153014) is (2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(-c4cncc(C)c4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is VXZORRRVHSYWOT-UAKAABGRSA-N. The full InChI is InChI=1S/C24H24ClN7O4/c1-12-6-14(10-27-8-12)20-30-21(28-9-13-4-3-5-15(25)7-13)16-22(31-20)32(11-29-16)24-18(34)17(33)19(36-24)23(35)26-2/h3-8,10-11,17-19,24,33-34H,9H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1.

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

(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 509.95 g/mol, XLogP of 1.83, 6 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-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 167153014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).