N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide

C30H43N5O6Si2 — CID 21457220

IUPACN-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@@]23CO[C@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C30H43N5O6Si2/c1-18(2)42(19(3)4)38-15-30-14-37-24(25(30)40-43(41-42,20(5)6)21(7)8)29(39-30)35-17-33-23-26(31-16-32-27(23)35)34-28(36)22-12-10-9-11-13-22/h9-13,16-21,24-25,29H,14-15H2,1-8H3,(H,31,32,34,36)/t24-,25-,29+,30+/m0/s1
InChIKeyZFPNXLFMQYQGIO-DARZMLDPSA-N
MW625.88 g/mol
LogP5.70
Rot. Bonds7

About N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide

N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide (PubChem CID 21457220) has the molecular formula C30H43N5O6Si2 and a molecular weight of 625.88 g/mol. Its IUPAC name is N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide
PubChem CID21457220
Molecular FormulaC30H43N5O6Si2
Molecular Weight625.88 g/mol
Exact Mass625.28
IUPAC NameN-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@@]23CO[C@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C30H43N5O6Si2/c1-18(2)42(19(3)4)38-15-30-14-37-24(25(30)40-43(41-42,20(5)6)21(7)8)29(39-30)35-17-33-23-26(31-16-32-27(23)35)34-28(36)22-12-10-9-11-13-22/h9-13,16-21,24-25,29H,14-15H2,1-8H3,(H,31,32,34,36)/t24-,25-,29+,30+/m0/s1
InChIKeyZFPNXLFMQYQGIO-DARZMLDPSA-N
XLogP5.70
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]benzamide
CID 11169469
N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide
CID 53356168
N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11692964
N-[9-[(6aR,8R,9R,9aR)-9-(azidomethoxy)-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]purin-6-yl]benzamide
CID 15476717
N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-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]purin-6-yl]benzamide
CID 169041988
O-[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate
CID 88614984
9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine
CID 66805064
N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide
CID 158019779
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
N-[9-[(6aR,8R,9S,9aS)-9-(2-hydroxyethyl)-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]purin-6-yl]-4-methoxybenzamide
CID 156679969
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate
CID 58922375

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide (CID 21457220) is N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide is CC(C)[Si]1(C(C)C)OC[C@@]23CO[C@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide?
The InChIKey is ZFPNXLFMQYQGIO-DARZMLDPSA-N. The full InChI is InChI=1S/C30H43N5O6Si2/c1-18(2)42(19(3)4)38-15-30-14-37-24(25(30)40-43(41-42,20(5)6)21(7)8)29(39-30)35-17-33-23-26(31-16-32-27(23)35)34-28(36)22-12-10-9-11-13-22/h9-13,16-21,24-25,29H,14-15H2,1-8H3,(H,31,32,34,36)/t24-,25-,29+,30+/m0/s1.
What are the key properties of N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide?
N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide has a molecular weight of 625.88 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide is sourced from PubChem (CID 21457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).