2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C33H37N7O6 — CID 135992706

About 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 135992706) has the molecular formula C33H37N7O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135992706
• Molecular Formula: C33H37N7O6
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.28
• IUPAC Name: 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(NCCN)nc4c(=O)[nH]c(N)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H37N7O6/c1-43-23-12-8-21(9-13-23)33(20-6-4-3-5-7-20,22-10-14-24(44-2)15-11-22)45-19-26-25(41)18-27(46-26)40-29-28(30(42)39-31(35)38-29)37-32(40)36-17-16-34/h3-15,25-27,41H,16-19,34H2,1-2H3,(H,36,37)(H3,35,38,39,42)/t25?,26-,27-/m1/s1
• InChIKey: JBQZNFKTNCYLKQ-NODVFIEMSA-N
• XLogP: 2.75
• TPSA: 184.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 135992706) is 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3c(NCCN)nc4c(=O)[nH]c(N)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is JBQZNFKTNCYLKQ-NODVFIEMSA-N. The full InChI is InChI=1S/C33H37N7O6/c1-43-23-12-8-21(9-13-23)33(20-6-4-3-5-7-20,22-10-14-24(44-2)15-11-22)45-19-26-25(41)18-27(46-26)40-29-28(30(42)39-31(35)38-29)37-32(40)36-17-16-34/h3-15,25-27,41H,16-19,34H2,1-2H3,(H,36,37)(H3,35,38,39,42)/t25?,26-,27-/m1/s1.

What are the key properties of 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 627.70 g/mol, XLogP of 2.75, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135992706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).