N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C39H36FN5O8 — CID 91493913

IUPACN-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC(F)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@](O)(OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H36FN5O8/c1-49-28-18-14-26(15-19-28)38(25-12-8-5-9-13-25,27-16-20-29(50-2)21-17-27)53-33(40)31-32(46)39(48,51-3)37(52-31)45-23-43-30-34(41-22-42-35(30)45)44-36(47)24-10-6-4-7-11-24/h4-23,31-33,37,46,48H,1-3H3,(H,41,42,44,47)/t31-,32+,33?,37+,39-/m0/s1
InChIKeyRLVIMYPIPXMCSH-BQHNRKGTSA-N
MW721.74 g/mol
LogP4.99
Rot. Bonds12

About N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 91493913) has the molecular formula C39H36FN5O8 and a molecular weight of 721.74 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID91493913
Molecular FormulaC39H36FN5O8
Molecular Weight721.74 g/mol
Exact Mass721.25
IUPAC NameN-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC(F)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@](O)(OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H36FN5O8/c1-49-28-18-14-26(15-19-28)38(25-12-8-5-9-13-25,27-16-20-29(50-2)21-17-27)53-33(40)31-32(46)39(48,51-3)37(52-31)45-23-43-30-34(41-22-42-35(30)45)44-36(47)24-10-6-4-7-11-24/h4-23,31-33,37,46,48H,1-3H3,(H,41,42,44,47)/t31-,32+,33?,37+,39-/m0/s1
InChIKeyRLVIMYPIPXMCSH-BQHNRKGTSA-N
XLogP4.99
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.74
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 91493913) is N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC(F)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@](O)(OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is RLVIMYPIPXMCSH-BQHNRKGTSA-N. The full InChI is InChI=1S/C39H36FN5O8/c1-49-28-18-14-26(15-19-28)38(25-12-8-5-9-13-25,27-16-20-29(50-2)21-17-27)53-33(40)31-32(46)39(48,51-3)37(52-31)45-23-43-30-34(41-22-42-35(30)45)44-36(47)24-10-6-4-7-11-24/h4-23,31-33,37,46,48H,1-3H3,(H,41,42,44,47)/t31-,32+,33?,37+,39-/m0/s1.
What are the key properties of N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 721.74 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 91493913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).