N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

C47H58BrF3N10O11Si2 — CID 158188616

IUPACN-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)C(O)[C@H]2O[Si](C(C)C)(C(C)C)O1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C29H42BrN5O6Si2.C18H16F3N5O5/c1-16(2)42(17(3)4)38-14-21-24(40-43(41-42,18(5)6)19(7)8)23(36)28(39-21)35-26-22(33-29(35)30)25(31-15-32-26)34-27(37)20-12-10-9-11-13-20;19-18(20,21)31-13-12(28)10(6-27)30-17(13)26-8-24-11-14(22-7-23-15(11)26)25-16(29)9-4-2-1-3-5-9/h9-13,15-19,21,23-24,28,36H,14H2,1-8H3,(H,31,32,34,37);1-5,7-8,10,12-13,17,27-28H,6H2,(H,22,23,25,29)/t21-,23?,24+,28-;10-,12+,13?,17-/m11/s1
InChIKeyFZLQOOBXWOBCEL-PPQKQECTSA-N
MW1132.11 g/mol
LogP7.29
Rot. Bonds12

About N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158188616) has the molecular formula C47H58BrF3N10O11Si2 and a molecular weight of 1132.11 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID158188616
Molecular FormulaC47H58BrF3N10O11Si2
Molecular Weight1132.11 g/mol
Exact Mass1130.30
IUPAC NameN-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)C(O)[C@H]2O[Si](C(C)C)(C(C)C)O1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C29H42BrN5O6Si2.C18H16F3N5O5/c1-16(2)42(17(3)4)38-14-21-24(40-43(41-42,18(5)6)19(7)8)23(36)28(39-21)35-26-22(33-29(35)30)25(31-15-32-26)34-27(37)20-12-10-9-11-13-20;19-18(20,21)31-13-12(28)10(6-27)30-17(13)26-8-24-11-14(22-7-23-15(11)26)25-16(29)9-4-2-1-3-5-9/h9-13,15-19,21,23-24,28,36H,14H2,1-8H3,(H,31,32,34,37);1-5,7-8,10,12-13,17,27-28H,6H2,(H,22,23,25,29)/t21-,23?,24+,28-;10-,12+,13?,17-/m11/s1
InChIKeyFZLQOOBXWOBCEL-PPQKQECTSA-N
XLogP7.29
TPSA261.47 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.11
LogP ≤ 57.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 158188616) is N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)C(O)[C@H]2O[Si](C(C)C)(C(C)C)O1.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is FZLQOOBXWOBCEL-PPQKQECTSA-N. The full InChI is InChI=1S/C29H42BrN5O6Si2.C18H16F3N5O5/c1-16(2)42(17(3)4)38-14-21-24(40-43(41-42,18(5)6)19(7)8)23(36)28(39-21)35-26-22(33-29(35)30)25(31-15-32-26)34-27(37)20-12-10-9-11-13-20;19-18(20,21)31-13-12(28)10(6-27)30-17(13)26-8-24-11-14(22-7-23-15(11)26)25-16(29)9-4-2-1-3-5-9/h9-13,15-19,21,23-24,28,36H,14H2,1-8H3,(H,31,32,34,37);1-5,7-8,10,12-13,17,27-28H,6H2,(H,22,23,25,29)/t21-,23?,24+,28-;10-,12+,13?,17-/m11/s1.
What are the key properties of N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1132.11 g/mol, XLogP of 7.29, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6aR,8R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-8-bromopurin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158188616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).