N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide

C25H34N8O5 — CID 67973266

About N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide

N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide (PubChem CID 67973266) has the molecular formula C25H34N8O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
• PubChem CID: 67973266
• Molecular Formula: C25H34N8O5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.27
• IUPAC Name: N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
• SMILES: CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)C(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H34N8O5/c1-25(2,3)14-5-7-15(8-6-14)31-24(37)27-10-9-17(34)32(4)11-16-19(35)20(36)23(38-16)33-13-30-18-21(26)28-12-29-22(18)33/h5-8,12-13,16,19-20,23,35-36H,9-11H2,1-4H3,(H2,26,28,29)(H2,27,31,37)/t16-,19+,20-,23-/m1/s1
• InChIKey: VIBHWCMJWZAGOB-YPHICONVSA-N
• XLogP: 1.00
• TPSA: 180.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide?

The IUPAC name of N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide (CID 67973266) is N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide.

What is the SMILES notation for N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide?

The canonical SMILES for N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide is CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)C(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide?

The InChIKey is VIBHWCMJWZAGOB-YPHICONVSA-N. The full InChI is InChI=1S/C25H34N8O5/c1-25(2,3)14-5-7-15(8-6-14)31-24(37)27-10-9-17(34)32(4)11-16-19(35)20(36)23(38-16)33-13-30-18-21(26)28-12-29-22(18)33/h5-8,12-13,16,19-20,23,35-36H,9-11H2,1-4H3,(H2,26,28,29)(H2,27,31,37)/t16-,19+,20-,23-/m1/s1.

What are the key properties of N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide?

N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide has a molecular weight of 526.60 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 67973266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).