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

C38H35N5O6 — CID 18646768

IUPACN-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O)cc1
InChIInChI=1S/C38H35N5O6/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)34(45)33-30(44)21-31(49-33)43-23-41-32-35(39-22-40-36(32)43)42-37(46)24-9-5-3-6-10-24/h3-20,22-23,30-31,33-34,44-45H,21H2,1-2H3,(H,39,40,42,46)/t30-,31+,33-,34?/m0/s1
InChIKeyOKLGPXUOUXXPSD-JAYFOSLISA-N
MW657.73 g/mol
LogP5.14
Rot. Bonds10

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

N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 18646768) has the molecular formula C38H35N5O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID18646768
Molecular FormulaC38H35N5O6
Molecular Weight657.73 g/mol
Exact Mass657.26
IUPAC NameN-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O)cc1
InChIInChI=1S/C38H35N5O6/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)34(45)33-30(44)21-31(49-33)43-23-41-32-35(39-22-40-36(32)43)42-37(46)24-9-5-3-6-10-24/h3-20,22-23,30-31,33-34,44-45H,21H2,1-2H3,(H,39,40,42,46)/t30-,31+,33-,34?/m0/s1
InChIKeyOKLGPXUOUXXPSD-JAYFOSLISA-N
XLogP5.14
TPSA140.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide (CID 18646768) is N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O)cc1.
What is the InChIKey of N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is OKLGPXUOUXXPSD-JAYFOSLISA-N. The full InChI is InChI=1S/C38H35N5O6/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)34(45)33-30(44)21-31(49-33)43-23-41-32-35(39-22-40-36(32)43)42-37(46)24-9-5-3-6-10-24/h3-20,22-23,30-31,33-34,44-45H,21H2,1-2H3,(H,39,40,42,46)/t30-,31+,33-,34?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 657.73 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 18646768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).