9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

C33H33N5O4 — CID 170213031

About 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 170213031) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• PubChem CID: 170213031
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• SMILES: C=C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C[C@@H]1C
• InChI: InChI=1S/C33H33N5O4/c1-4-32(20-39)22(2)19-27(42-32)38-21-34-28-29(38)35-31(36-30(28)40)37-33(23-11-7-5-8-12-23,24-13-9-6-10-14-24)25-15-17-26(41-3)18-16-25/h4-18,21-22,27,39H,1,19-20H2,2-3H3,(H2,35,36,37,40)/t22-,27+,32+/m0/s1
• InChIKey: ZUDOKIGMAZYMTI-HKQDSUEQSA-N
• XLogP: 5.00
• TPSA: 114.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 170213031) is 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is C=C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C[C@@H]1C.

What is the InChIKey of 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The InChIKey is ZUDOKIGMAZYMTI-HKQDSUEQSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-4-32(20-39)22(2)19-27(42-32)38-21-34-28-29(38)35-31(36-30(28)40)37-33(23-11-7-5-8-12-23,24-13-9-6-10-14-24)25-15-17-26(41-3)18-16-25/h4-18,21-22,27,39H,1,19-20H2,2-3H3,(H2,35,36,37,40)/t22-,27+,32+/m0/s1.

What are the key properties of 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 563.66 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 170213031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).