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

C24H27N9O3 — CID 167153059

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

(2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide (PubChem CID 167153059) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167153059
• Molecular Formula: C24H27N9O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.22
• IUPAC Name: (2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@H]1N[C@@H](n2cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(C)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H27N9O3/c1-12-4-5-27-15(7-12)10-28-21-17-22(32-20(31-21)14-6-13(2)8-26-9-14)33(11-29-17)23-19(35)18(34)16(30-23)24(36)25-3/h4-9,11,16,18-19,23,30,34-35H,10H2,1-3H3,(H,25,36)(H,28,31,32)/t16-,18+,19+,23-/m0/s1
• InChIKey: SSMTVQBENSSMQR-YIKPNSEUSA-N
• XLogP: 0.45
• TPSA: 163.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide (CID 167153059) is (2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is SSMTVQBENSSMQR-YIKPNSEUSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-12-4-5-27-15(7-12)10-28-21-17-22(32-20(31-21)14-6-13(2)8-26-9-14)33(11-29-17)23-19(35)18(34)16(30-23)24(36)25-3/h4-9,11,16,18-19,23,30,34-35H,10H2,1-3H3,(H,25,36)(H,28,31,32)/t16-,18+,19+,23-/m0/s1.

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

(2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167153059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).