2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

C24H31N7O6 — CID 25244345

IUPAC2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2[C@@H](O)C(n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16?,17-,18?,20-,24?/m1/s1
InChIKeyLADKVYSQIGJMFP-CKHJIVCFSA-N
MW513.56 g/mol
LogP-0.62
Rot. Bonds9

About 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 25244345) has the molecular formula C24H31N7O6 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID25244345
Molecular FormulaC24H31N7O6
Molecular Weight513.56 g/mol
Exact Mass513.23
IUPAC Name2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2[C@@H](O)C(n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16?,17-,18?,20-,24?/m1/s1
InChIKeyLADKVYSQIGJMFP-CKHJIVCFSA-N
XLogP-0.62
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide (CID 25244345) is 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CC(NC(C)=O)C(=O)NC2[C@@H](O)C(n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.
What is the InChIKey of 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is LADKVYSQIGJMFP-CKHJIVCFSA-N. The full InChI is InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16?,17-,18?,20-,24?/m1/s1.
What are the key properties of 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide?
2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 513.56 g/mol, XLogP of -0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 25244345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).