3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C46H44N6O6 — CID 132838651

About 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 132838651) has the molecular formula C46H44N6O6 and a molecular weight of 776.89 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 132838651
• Molecular Formula: C46H44N6O6
• Molecular Weight: 776.89 g/mol
• Exact Mass: 776.33
• IUPAC Name: 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc4cc(-c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)[nH]c4nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H44N6O6/c1-51(2)37-20-18-36(19-21-37)50-49-35-16-10-30(11-17-35)40-26-31-28-52(45(54)48-44(31)47-40)43-27-41(53)42(58-43)29-57-46(32-8-6-5-7-9-32,33-12-22-38(55-3)23-13-33)34-14-24-39(56-4)25-15-34/h5-26,28,41-43,53H,27,29H2,1-4H3,(H,47,48,54)/b50-49+/t41-,42+,43+/m0/s1
• InChIKey: WJPNSFSQRHJCAL-JQSIWWKMSA-N
• XLogP: 8.55
• TPSA: 135.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.89
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 132838651) is 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cc4cc(-c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)[nH]c4nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is WJPNSFSQRHJCAL-JQSIWWKMSA-N. The full InChI is InChI=1S/C46H44N6O6/c1-51(2)37-20-18-36(19-21-37)50-49-35-16-10-30(11-17-35)40-26-31-28-52(45(54)48-44(31)47-40)43-27-41(53)42(58-43)29-57-46(32-8-6-5-7-9-32,33-12-22-38(55-3)23-13-33)34-14-24-39(56-4)25-15-34/h5-26,28,41-43,53H,27,29H2,1-4H3,(H,47,48,54)/b50-49+/t41-,42+,43+/m0/s1.

What are the key properties of 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 776.89 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 132838651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).