(2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal

C51H45N5O8 — CID 135430501

About (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal

(2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal (PubChem CID 135430501) has the molecular formula C51H45N5O8 and a molecular weight of 855.95 g/mol. Its IUPAC name is (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal
• PubChem CID: 135430501
• Molecular Formula: C51H45N5O8
• Molecular Weight: 855.95 g/mol
• Exact Mass: 855.33
• IUPAC Name: (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal
• SMILES: COc1ccc(C(Nc2nc3c(ncn3[C@H](O[C@@H](C=O)CO)[C@@H](C=O)OC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C51H45N5O8/c1-61-41-27-23-37(24-28-41)50(35-15-7-3-8-16-35,36-17-9-4-10-18-36)55-49-53-46-45(47(60)54-49)52-34-56(46)48(63-43(31-57)32-58)44(33-59)64-51(38-19-11-5-12-20-38,39-21-13-6-14-22-39)40-25-29-42(62-2)30-26-40/h3-31,33-34,43-44,48,58H,32H2,1-2H3,(H2,53,54,55,60)/t43-,44+,48+/m0/s1
• InChIKey: BRQSUUANRWMIMM-LPUSQIGBSA-N
• XLogP: 7.19
• TPSA: 166.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.95
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal?

The IUPAC name of (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal (CID 135430501) is (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal.

What is the SMILES notation for (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal?

The canonical SMILES for (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal is COc1ccc(C(Nc2nc3c(ncn3[C@H](O[C@@H](C=O)CO)[C@@H](C=O)OC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal?

The InChIKey is BRQSUUANRWMIMM-LPUSQIGBSA-N. The full InChI is InChI=1S/C51H45N5O8/c1-61-41-27-23-37(24-28-41)50(35-15-7-3-8-16-35,36-17-9-4-10-18-36)55-49-53-46-45(47(60)54-49)52-34-56(46)48(63-43(31-57)32-58)44(33-59)64-51(38-19-11-5-12-20-38,39-21-13-6-14-22-39)40-25-29-42(62-2)30-26-40/h3-31,33-34,43-44,48,58H,32H2,1-2H3,(H2,53,54,55,60)/t43-,44+,48+/m0/s1.

What are the key properties of (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal?

(2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal has a molecular weight of 855.95 g/mol, XLogP of 7.19, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal is sourced from PubChem (CID 135430501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).