N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide

C33H33N5O7 — CID 67281464

About N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 67281464) has the molecular formula C33H33N5O7 and a molecular weight of 611.66 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
• PubChem CID: 67281464
• Molecular Formula: C33H33N5O7
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
• SMILES: COc1ccccc1C(c1ccccc1)(c1ccccc1OC)C(O)[C@H]1O[C@@H](n2cnc3c(NC(C)=O)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H33N5O7/c1-19(39)37-30-25-31(35-17-34-30)38(18-36-25)32-27(41)26(40)28(45-32)29(42)33(20-11-5-4-6-12-20,21-13-7-9-15-23(21)43-2)22-14-8-10-16-24(22)44-3/h4-18,26-29,32,40-42H,1-3H3,(H,34,35,37,39)/t26-,27+,28-,29?,32+/m0/s1
• InChIKey: DIYIPBHANANHBQ-PFZLBRBPSA-N
• XLogP: 2.82
• TPSA: 161.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide (CID 67281464) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide is COc1ccccc1C(c1ccccc1)(c1ccccc1OC)C(O)[C@H]1O[C@@H](n2cnc3c(NC(C)=O)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide?

The InChIKey is DIYIPBHANANHBQ-PFZLBRBPSA-N. The full InChI is InChI=1S/C33H33N5O7/c1-19(39)37-30-25-31(35-17-34-30)38(18-36-25)32-27(41)26(40)28(45-32)29(42)33(20-11-5-4-6-12-20,21-13-7-9-15-23(21)43-2)22-14-8-10-16-24(22)44-3/h4-18,26-29,32,40-42H,1-3H3,(H,34,35,37,39)/t26-,27+,28-,29?,32+/m0/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide?

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 611.66 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 67281464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).