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]-N-propan-2-ylbenzamide

C35H37F2N7O6 — CID 90663391

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]-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C35H37F2N7O6/c1-19(2)40-31(47)20-6-5-7-23(16-20)34(21-8-12-24(48-3)13-9-21,22-10-14-25(49-4)15-11-22)43-29-27-30(42-33(38)41-29)44(18-39-27)32-35(36,37)28(46)26(17-45)50-32/h5-16,18-19,26,28,32,45-46H,17H2,1-4H3,(H,40,47)(H3,38,41,42,43)/t26-,28-,32-/m1/s1
InChIKeyVGCLTROWFXBPDW-UTRRVQLRSA-N
MW689.72 g/mol
LogP3.85
Rot. Bonds11

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]-N-propan-2-ylbenzamide

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]-N-propan-2-ylbenzamide (PubChem CID 90663391) has the molecular formula C35H37F2N7O6 and a molecular weight of 689.72 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]-N-propan-2-ylbenzamide.

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]-N-propan-2-ylbenzamide
PubChem CID90663391
Molecular FormulaC35H37F2N7O6
Molecular Weight689.72 g/mol
Exact Mass689.28
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]-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C35H37F2N7O6/c1-19(2)40-31(47)20-6-5-7-23(16-20)34(21-8-12-24(48-3)13-9-21,22-10-14-25(49-4)15-11-22)43-29-27-30(42-33(38)41-29)44(18-39-27)32-35(36,37)28(46)26(17-45)50-32/h5-16,18-19,26,28,32,45-46H,17H2,1-4H3,(H,40,47)(H3,38,41,42,43)/t26-,28-,32-/m1/s1
InChIKeyVGCLTROWFXBPDW-UTRRVQLRSA-N
XLogP3.85
TPSA178.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 53.85
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]-N-propan-2-ylbenzamide?
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]-N-propan-2-ylbenzamide (CID 90663391) 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]-N-propan-2-ylbenzamide.
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]-N-propan-2-ylbenzamide?
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]-N-propan-2-ylbenzamide is COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2cccc(C(=O)NC(C)C)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]-N-propan-2-ylbenzamide?
The InChIKey is VGCLTROWFXBPDW-UTRRVQLRSA-N. The full InChI is InChI=1S/C35H37F2N7O6/c1-19(2)40-31(47)20-6-5-7-23(16-20)34(21-8-12-24(48-3)13-9-21,22-10-14-25(49-4)15-11-22)43-29-27-30(42-33(38)41-29)44(18-39-27)32-35(36,37)28(46)26(17-45)50-32/h5-16,18-19,26,28,32,45-46H,17H2,1-4H3,(H,40,47)(H3,38,41,42,43)/t26-,28-,32-/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]-N-propan-2-ylbenzamide?
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]-N-propan-2-ylbenzamide has a molecular weight of 689.72 g/mol, XLogP of 3.85, 11 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]-N-propan-2-ylbenzamide is sourced from PubChem (CID 90663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).