3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide

C32H31F2N7O6 — CID 90663372

IUPAC3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C32H31F2N7O6/c1-45-21-10-6-18(7-11-21)31(19-8-12-22(46-2)13-9-19,20-5-3-4-17(14-20)26(35)44)40-27-24-28(39-30(36)38-27)41(16-37-24)29-32(33,34)25(43)23(15-42)47-29/h3-14,16,23,25,29,42-43H,15H2,1-2H3,(H2,35,44)(H3,36,38,39,40)/t23-,25-,29-/m1/s1
InChIKeyQLSXKVNTGQHRPJ-FLFAWLEMSA-N
MW647.64 g/mol
LogP2.81
Rot. Bonds10

About 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide

3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide (PubChem CID 90663372) has the molecular formula C32H31F2N7O6 and a molecular weight of 647.64 g/mol. Its IUPAC name is 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide
PubChem CID90663372
Molecular FormulaC32H31F2N7O6
Molecular Weight647.64 g/mol
Exact Mass647.23
IUPAC Name3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C32H31F2N7O6/c1-45-21-10-6-18(7-11-21)31(19-8-12-22(46-2)13-9-19,20-5-3-4-17(14-20)26(35)44)40-27-24-28(39-30(36)38-27)41(16-37-24)29-32(33,34)25(43)23(15-42)47-29/h3-14,16,23,25,29,42-43H,15H2,1-2H3,(H2,35,44)(H3,36,38,39,40)/t23-,25-,29-/m1/s1
InChIKeyQLSXKVNTGQHRPJ-FLFAWLEMSA-N
XLogP2.81
TPSA192.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide (CID 90663372) is 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide is COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide?
The InChIKey is QLSXKVNTGQHRPJ-FLFAWLEMSA-N. The full InChI is InChI=1S/C32H31F2N7O6/c1-45-21-10-6-18(7-11-21)31(19-8-12-22(46-2)13-9-19,20-5-3-4-17(14-20)26(35)44)40-27-24-28(39-30(36)38-27)41(16-37-24)29-32(33,34)25(43)23(15-42)47-29/h3-14,16,23,25,29,42-43H,15H2,1-2H3,(H2,35,44)(H3,36,38,39,40)/t23-,25-,29-/m1/s1.
What are the key properties of 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide?
3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide has a molecular weight of 647.64 g/mol, XLogP of 2.81, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 90663372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).